3-bromoprop-1-yne;deuterio(fluoro)methane;bis(2-(2,4-dinitroanilino)ethanol);molecular hydrogen;prop-1-yne

C23H30BrFN6O10 — CID 157335358

IUPAC3-bromoprop-1-yne;deuterio(fluoro)methane;bis(2-(2,4-dinitroanilino)ethanol);molecular hydrogen;prop-1-yne
SMILESC#CC.C#CCBr.O=[N+]([O-])c1ccc(NCCO)c([N+](=O)[O-])c1.O=[N+]([O-])c1ccc(NCCO)c([N+](=O)[O-])c1.[2H]CF.[H][H]
InChIInChI=1S/2C8H9N3O5.C3H3Br.C3H4.CH3F.H2/c2*12-4-3-9-7-2-1-6(10(13)14)5-8(7)11(15)16;1-2-3-4;1-3-2;1-2;/h2*1-2,5,9,12H,3-4H2;1H,3H2;1H,2H3;1H3;1H/i;;;;1D;
InChIKeyBFTUZEDCEFTERC-YGJXFZMTSA-N
MW650.43 g/mol
LogP4.30
Rot. Bonds10

About 3-bromoprop-1-yne;deuterio(fluoro)methane;bis(2-(2,4-dinitroanilino)ethanol);molecular hydrogen;prop-1-yne

3-bromoprop-1-yne;deuterio(fluoro)methane;bis(2-(2,4-dinitroanilino)ethanol);molecular hydrogen;prop-1-yne (PubChem CID 157335358) has the molecular formula C23H30BrFN6O10 and a molecular weight of 650.43 g/mol. Its IUPAC name is 3-bromoprop-1-yne;deuterio(fluoro)methane;bis(2-(2,4-dinitroanilino)ethanol);molecular hydrogen;prop-1-yne.

Molecular Properties

Compound Name3-bromoprop-1-yne;deuterio(fluoro)methane;bis(2-(2,4-dinitroanilino)ethanol);molecular hydrogen;prop-1-yne
PubChem CID157335358
Molecular FormulaC23H30BrFN6O10
Molecular Weight650.43 g/mol
Exact Mass649.13
IUPAC Name3-bromoprop-1-yne;deuterio(fluoro)methane;bis(2-(2,4-dinitroanilino)ethanol);molecular hydrogen;prop-1-yne
SMILESC#CC.C#CCBr.O=[N+]([O-])c1ccc(NCCO)c([N+](=O)[O-])c1.O=[N+]([O-])c1ccc(NCCO)c([N+](=O)[O-])c1.[2H]CF.[H][H]
InChIInChI=1S/2C8H9N3O5.C3H3Br.C3H4.CH3F.H2/c2*12-4-3-9-7-2-1-6(10(13)14)5-8(7)11(15)16;1-2-3-4;1-3-2;1-2;/h2*1-2,5,9,12H,3-4H2;1H,3H2;1H,2H3;1H3;1H/i;;;;1D;
InChIKeyBFTUZEDCEFTERC-YGJXFZMTSA-N
XLogP4.30
TPSA237.08 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.43
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-dinitro-N-pent-4-ynylaniline
CID 103704472
4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
2,4-dinitro-N-(2-prop-2-ynoxyethyl)aniline
CID 58078859
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910
2-(2,4-dinitroanilino)ethylazanium
CID 7122512
N-(2-methylsulfanylethyl)-2,4-dinitroaniline
CID 60632017
N-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 21209129
2,4-dinitro-N-(2,2,2-trifluoroethyl)aniline
CID 54929661
2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanol;3-bromoprop-1-yne;2,4-dinitro-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]aniline;2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethanamine
CID 161425578
1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
2-[4-nitro-2-(trifluoromethyl)anilino]ethanol
CID 2914060
bis[4-(2-hydroxyethylamino)-3-nitrophenyl]methanone
CID 151369958

Frequently Asked Questions

What is the IUPAC name of 3-bromoprop-1-yne;deuterio(fluoro)methane;bis(2-(2,4-dinitroanilino)ethanol);molecular hydrogen;prop-1-yne?
The IUPAC name of 3-bromoprop-1-yne;deuterio(fluoro)methane;bis(2-(2,4-dinitroanilino)ethanol);molecular hydrogen;prop-1-yne (CID 157335358) is 3-bromoprop-1-yne;deuterio(fluoro)methane;bis(2-(2,4-dinitroanilino)ethanol);molecular hydrogen;prop-1-yne.
What is the SMILES notation for 3-bromoprop-1-yne;deuterio(fluoro)methane;bis(2-(2,4-dinitroanilino)ethanol);molecular hydrogen;prop-1-yne?
The canonical SMILES for 3-bromoprop-1-yne;deuterio(fluoro)methane;bis(2-(2,4-dinitroanilino)ethanol);molecular hydrogen;prop-1-yne is C#CC.C#CCBr.O=[N+]([O-])c1ccc(NCCO)c([N+](=O)[O-])c1.O=[N+]([O-])c1ccc(NCCO)c([N+](=O)[O-])c1.[2H]CF.[H][H].
What is the InChIKey of 3-bromoprop-1-yne;deuterio(fluoro)methane;bis(2-(2,4-dinitroanilino)ethanol);molecular hydrogen;prop-1-yne?
The InChIKey is BFTUZEDCEFTERC-YGJXFZMTSA-N. The full InChI is InChI=1S/2C8H9N3O5.C3H3Br.C3H4.CH3F.H2/c2*12-4-3-9-7-2-1-6(10(13)14)5-8(7)11(15)16;1-2-3-4;1-3-2;1-2;/h2*1-2,5,9,12H,3-4H2;1H,3H2;1H,2H3;1H3;1H/i;;;;1D;.
What are the key properties of 3-bromoprop-1-yne;deuterio(fluoro)methane;bis(2-(2,4-dinitroanilino)ethanol);molecular hydrogen;prop-1-yne?
3-bromoprop-1-yne;deuterio(fluoro)methane;bis(2-(2,4-dinitroanilino)ethanol);molecular hydrogen;prop-1-yne has a molecular weight of 650.43 g/mol, XLogP of 4.30, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoprop-1-yne;deuterio(fluoro)methane;bis(2-(2,4-dinitroanilino)ethanol);molecular hydrogen;prop-1-yne is sourced from PubChem (CID 157335358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).