2-[(8-aminoquinolin-5-yl)diazenyl]-3,5-dinitrobenzonitrile

C16H9N7O4 — CID 71326871

IUPAC2-[(8-aminoquinolin-5-yl)diazenyl]-3,5-dinitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1/N=N/c1ccc(N)c2ncccc12
InChIInChI=1S/C16H9N7O4/c17-8-9-6-10(22(24)25)7-14(23(26)27)15(9)21-20-13-4-3-12(18)16-11(13)2-1-5-19-16/h1-7H,18H2/b21-20+
InChIKeyYGGANXRNVIESMA-QZQOTICOSA-N
MW363.29 g/mol
LogP3.92
Rot. Bonds4

About 2-[(8-aminoquinolin-5-yl)diazenyl]-3,5-dinitrobenzonitrile

2-[(8-aminoquinolin-5-yl)diazenyl]-3,5-dinitrobenzonitrile (PubChem CID 71326871) has the molecular formula C16H9N7O4 and a molecular weight of 363.29 g/mol. Its IUPAC name is 2-[(8-aminoquinolin-5-yl)diazenyl]-3,5-dinitrobenzonitrile.

Molecular Properties

Compound Name2-[(8-aminoquinolin-5-yl)diazenyl]-3,5-dinitrobenzonitrile
PubChem CID71326871
Molecular FormulaC16H9N7O4
Molecular Weight363.29 g/mol
Exact Mass363.07
IUPAC Name2-[(8-aminoquinolin-5-yl)diazenyl]-3,5-dinitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1/N=N/c1ccc(N)c2ncccc12
InChIInChI=1S/C16H9N7O4/c17-8-9-6-10(22(24)25)7-14(23(26)27)15(9)21-20-13-4-3-12(18)16-11(13)2-1-5-19-16/h1-7H,18H2/b21-20+
InChIKeyYGGANXRNVIESMA-QZQOTICOSA-N
XLogP3.92
TPSA173.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[8-(ethylamino)quinolin-5-yl]diazenyl]-3,5-dinitrobenzonitrile
CID 71326822
3-[(8-aminoquinolin-5-yl)diazenyl]benzoic acid
CID 71344750
6,8-dinitroquinoline
CID 11106850
N-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-(cyclohexylamino)phenyl]acetamide
CID 88777406
quinolin-5-amine;1,3,5-trinitrobenzene
CID 71393748
2-[(4-amino-3-methylphenyl)diazenyl]-3-methyl-5-nitrobenzonitrile
CID 143045509
N-[5-amino-2-[(2,6-dicyano-4-nitrophenyl)diazenyl]phenyl]acetamide
CID 71385265
5-[(5-nitro-1,3-benzothiazol-2-yl)diazenyl]quinolin-8-ol
CID 136912409
10-[(2,4-dinitrophenyl)diazenyl]anthracen-9-ol
CID 136691071
N-[5-[bis(prop-2-enyl)amino]-2-[(2-cyano-4,6-dinitrophenyl)diazenyl]phenyl]acetamide
CID 101054953
2-ethoxy-3,5-dinitrobenzonitrile
CID 4527967
2-[(8-aminoquinolin-5-yl)amino]-5-bromobenzonitrile
CID 82692584

Frequently Asked Questions

What is the IUPAC name of 2-[(8-aminoquinolin-5-yl)diazenyl]-3,5-dinitrobenzonitrile?
The IUPAC name of 2-[(8-aminoquinolin-5-yl)diazenyl]-3,5-dinitrobenzonitrile (CID 71326871) is 2-[(8-aminoquinolin-5-yl)diazenyl]-3,5-dinitrobenzonitrile.
What is the SMILES notation for 2-[(8-aminoquinolin-5-yl)diazenyl]-3,5-dinitrobenzonitrile?
The canonical SMILES for 2-[(8-aminoquinolin-5-yl)diazenyl]-3,5-dinitrobenzonitrile is N#Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1/N=N/c1ccc(N)c2ncccc12.
What is the InChIKey of 2-[(8-aminoquinolin-5-yl)diazenyl]-3,5-dinitrobenzonitrile?
The InChIKey is YGGANXRNVIESMA-QZQOTICOSA-N. The full InChI is InChI=1S/C16H9N7O4/c17-8-9-6-10(22(24)25)7-14(23(26)27)15(9)21-20-13-4-3-12(18)16-11(13)2-1-5-19-16/h1-7H,18H2/b21-20+.
What are the key properties of 2-[(8-aminoquinolin-5-yl)diazenyl]-3,5-dinitrobenzonitrile?
2-[(8-aminoquinolin-5-yl)diazenyl]-3,5-dinitrobenzonitrile has a molecular weight of 363.29 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-aminoquinolin-5-yl)diazenyl]-3,5-dinitrobenzonitrile is sourced from PubChem (CID 71326871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).