copper;acetic acid;5-bromoquinoline-8-carbaldehyde;5-bromoquinoline-8-carbonitrile;(NE)-N-[(5-bromoquinolin-8-yl)methylidene]hydroxylamine;carbanide;hydroxymethanone

C36H30Br3CuN5O8 — CID 172938442

IUPACcopper;acetic acid;5-bromoquinoline-8-carbaldehyde;5-bromoquinoline-8-carbonitrile;(NE)-N-[(5-bromoquinolin-8-yl)methylidene]hydroxylamine;carbanide;hydroxymethanone
SMILESCC(=O)O.CC(=O)O.N#Cc1ccc(Br)c2cccnc12.O/N=C/c1ccc(Br)c2cccnc12.O=Cc1ccc(Br)c2cccnc12.O=[C-]O.[CH3-].[Cu+2]
InChIInChI=1S/C10H7BrN2O.C10H5BrN2.C10H6BrNO.2C2H4O2.CHO2.CH3.Cu/c11-9-4-3-7(6-13-14)10-8(9)2-1-5-12-10;11-9-4-3-7(6-12)10-8(9)2-1-5-13-10;11-9-4-3-7(6-13)10-8(9)2-1-5-12-10;2*1-2(3)4;2-1-3;;/h1-6,14H;1-5H;1-6H;2*1H3,(H,3,4);(H,2,3);1H3;/q;;;;;2*-1;+2/b13-6+;;;;;;;
InChIKeyBTSPHMZAVDFFJT-CZRLZLLFSA-N
MW963.92 g/mol
LogP8.73
Rot. Bonds2

About copper;acetic acid;5-bromoquinoline-8-carbaldehyde;5-bromoquinoline-8-carbonitrile;(NE)-N-[(5-bromoquinolin-8-yl)methylidene]hydroxylamine;carbanide;hydroxymethanone

copper;acetic acid;5-bromoquinoline-8-carbaldehyde;5-bromoquinoline-8-carbonitrile;(NE)-N-[(5-bromoquinolin-8-yl)methylidene]hydroxylamine;carbanide;hydroxymethanone (PubChem CID 172938442) has the molecular formula C36H30Br3CuN5O8 and a molecular weight of 963.92 g/mol. Its IUPAC name is copper;acetic acid;5-bromoquinoline-8-carbaldehyde;5-bromoquinoline-8-carbonitrile;(NE)-N-[(5-bromoquinolin-8-yl)methylidene]hydroxylamine;carbanide;hydroxymethanone.

Molecular Properties

Compound Namecopper;acetic acid;5-bromoquinoline-8-carbaldehyde;5-bromoquinoline-8-carbonitrile;(NE)-N-[(5-bromoquinolin-8-yl)methylidene]hydroxylamine;carbanide;hydroxymethanone
PubChem CID172938442
Molecular FormulaC36H30Br3CuN5O8
Molecular Weight963.92 g/mol
Exact Mass959.89
IUPAC Namecopper;acetic acid;5-bromoquinoline-8-carbaldehyde;5-bromoquinoline-8-carbonitrile;(NE)-N-[(5-bromoquinolin-8-yl)methylidene]hydroxylamine;carbanide;hydroxymethanone
SMILESCC(=O)O.CC(=O)O.N#Cc1ccc(Br)c2cccnc12.O/N=C/c1ccc(Br)c2cccnc12.O=Cc1ccc(Br)c2cccnc12.O=[C-]O.[CH3-].[Cu+2]
InChIInChI=1S/C10H7BrN2O.C10H5BrN2.C10H6BrNO.2C2H4O2.CHO2.CH3.Cu/c11-9-4-3-7(6-13-14)10-8(9)2-1-5-12-10;11-9-4-3-7(6-12)10-8(9)2-1-5-13-10;11-9-4-3-7(6-13)10-8(9)2-1-5-12-10;2*1-2(3)4;2-1-3;;/h1-6,14H;1-5H;1-6H;2*1H3,(H,3,4);(H,2,3);1H3;/q;;;;;2*-1;+2/b13-6+;;;;;;;
InChIKeyBTSPHMZAVDFFJT-CZRLZLLFSA-N
XLogP8.73
TPSA224.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.92
LogP ≤ 58.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze copper;acetic acid;5-bromoquinoline-8-carbaldehyde;5-bromoquinoline-8-carbonitrile;(NE)-N-[(5-bromoquinolin-8-yl)methylidene]hydroxylamine;carbanide;hydroxymethanone with MolForge

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Related Compounds

5-bromoquinoline-8-carbonitrile;methane;5-methylquinoline-8-carbonitrile
CID 158963770
(E)-4-(5-bromoquinolin-8-yl)but-3-en-2-one
CID 112618552
4-bromonaphthalene-1-carbaldehyde;(NZ)-N-[(4-bromonaphthalen-1-yl)methylidene]hydroxylamine;ethane;hydroxylamine
CID 172931480
methyl (E)-3-(5-bromoquinolin-8-yl)prop-2-enoate
CID 112618007
5-ethylquinoline-8-carbonitrile
CID 146709556
ethane;5-methylquinoline-8-carbonitrile
CID 143801649
4-(5-bromoquinolin-8-yl)-4-oxobutanenitrile
CID 112618104
(E)-3-(5-bromoquinolin-8-yl)-N,2-dimethylprop-2-en-1-amine
CID 112618767
(2R)-2-amino-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-3-phenylpropanamide
CID 121411692
5-bromoquinoline-6-carbonitrile
CID 175111450
8-chloroquinoline-5-carbonitrile
CID 119084135
5-(3-formylpyrrolidin-1-yl)quinoline-8-carbonitrile
CID 146440660

Frequently Asked Questions

What is the IUPAC name of copper;acetic acid;5-bromoquinoline-8-carbaldehyde;5-bromoquinoline-8-carbonitrile;(NE)-N-[(5-bromoquinolin-8-yl)methylidene]hydroxylamine;carbanide;hydroxymethanone?
The IUPAC name of copper;acetic acid;5-bromoquinoline-8-carbaldehyde;5-bromoquinoline-8-carbonitrile;(NE)-N-[(5-bromoquinolin-8-yl)methylidene]hydroxylamine;carbanide;hydroxymethanone (CID 172938442) is copper;acetic acid;5-bromoquinoline-8-carbaldehyde;5-bromoquinoline-8-carbonitrile;(NE)-N-[(5-bromoquinolin-8-yl)methylidene]hydroxylamine;carbanide;hydroxymethanone.
What is the SMILES notation for copper;acetic acid;5-bromoquinoline-8-carbaldehyde;5-bromoquinoline-8-carbonitrile;(NE)-N-[(5-bromoquinolin-8-yl)methylidene]hydroxylamine;carbanide;hydroxymethanone?
The canonical SMILES for copper;acetic acid;5-bromoquinoline-8-carbaldehyde;5-bromoquinoline-8-carbonitrile;(NE)-N-[(5-bromoquinolin-8-yl)methylidene]hydroxylamine;carbanide;hydroxymethanone is CC(=O)O.CC(=O)O.N#Cc1ccc(Br)c2cccnc12.O/N=C/c1ccc(Br)c2cccnc12.O=Cc1ccc(Br)c2cccnc12.O=[C-]O.[CH3-].[Cu+2].
What is the InChIKey of copper;acetic acid;5-bromoquinoline-8-carbaldehyde;5-bromoquinoline-8-carbonitrile;(NE)-N-[(5-bromoquinolin-8-yl)methylidene]hydroxylamine;carbanide;hydroxymethanone?
The InChIKey is BTSPHMZAVDFFJT-CZRLZLLFSA-N. The full InChI is InChI=1S/C10H7BrN2O.C10H5BrN2.C10H6BrNO.2C2H4O2.CHO2.CH3.Cu/c11-9-4-3-7(6-13-14)10-8(9)2-1-5-12-10;11-9-4-3-7(6-12)10-8(9)2-1-5-13-10;11-9-4-3-7(6-13)10-8(9)2-1-5-12-10;2*1-2(3)4;2-1-3;;/h1-6,14H;1-5H;1-6H;2*1H3,(H,3,4);(H,2,3);1H3;/q;;;;;2*-1;+2/b13-6+;;;;;;;.
What are the key properties of copper;acetic acid;5-bromoquinoline-8-carbaldehyde;5-bromoquinoline-8-carbonitrile;(NE)-N-[(5-bromoquinolin-8-yl)methylidene]hydroxylamine;carbanide;hydroxymethanone?
copper;acetic acid;5-bromoquinoline-8-carbaldehyde;5-bromoquinoline-8-carbonitrile;(NE)-N-[(5-bromoquinolin-8-yl)methylidene]hydroxylamine;carbanide;hydroxymethanone has a molecular weight of 963.92 g/mol, XLogP of 8.73, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for copper;acetic acid;5-bromoquinoline-8-carbaldehyde;5-bromoquinoline-8-carbonitrile;(NE)-N-[(5-bromoquinolin-8-yl)methylidene]hydroxylamine;carbanide;hydroxymethanone is sourced from PubChem (CID 172938442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).