2-amino-4-(3-nitrophenyl)-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile

C16H12N4O3 — CID 23643964

IUPAC2-amino-4-(3-nitrophenyl)-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile
SMILESN#Cc1c(N)nc2c(c1-c1cccc([N+](=O)[O-])c1)C(=O)CCC2
InChIInChI=1S/C16H12N4O3/c17-8-11-14(9-3-1-4-10(7-9)20(22)23)15-12(19-16(11)18)5-2-6-13(15)21/h1,3-4,7H,2,5-6H2,(H2,18,19)
InChIKeyNKZTZTSNPRTWAO-UHFFFAOYSA-N
MW308.30 g/mol
LogP2.63
Rot. Bonds2

About 2-amino-4-(3-nitrophenyl)-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile

2-amino-4-(3-nitrophenyl)-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile (PubChem CID 23643964) has the molecular formula C16H12N4O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is 2-amino-4-(3-nitrophenyl)-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-nitrophenyl)-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile
PubChem CID23643964
Molecular FormulaC16H12N4O3
Molecular Weight308.30 g/mol
Exact Mass308.09
IUPAC Name2-amino-4-(3-nitrophenyl)-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile
SMILESN#Cc1c(N)nc2c(c1-c1cccc([N+](=O)[O-])c1)C(=O)CCC2
InChIInChI=1S/C16H12N4O3/c17-8-11-14(9-3-1-4-10(7-9)20(22)23)15-12(19-16(11)18)5-2-6-13(15)21/h1,3-4,7H,2,5-6H2,(H2,18,19)
InChIKeyNKZTZTSNPRTWAO-UHFFFAOYSA-N
XLogP2.63
TPSA122.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-Methyl-2-(3-nitro-phenyl)-[1,8]naphthyridin-4-ol
CID 11391873
7-amino-5-(3-nitrophenyl)-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 5493615
2-Amino-5-oxo-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 17229146
N-[3-cyano-4-[3-(2,5-dioxopyrrol-1-yl)phenyl]-5-oxo-7,8-dihydro-6H-quinolin-2-yl]acetamide
CID 23642424
2-amino-4-(4-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile
CID 44437086
2-amino-4-(4-fluorophenyl)-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile
CID 44437094
2-amino-4-(4-methylphenyl)-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile
CID 44437097
2-amino-4-(2-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile
CID 44437098
2-amino-4-(4-nitrophenyl)-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile
CID 44437102
2-amino-4-(3-aminophenyl)-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile
CID 44437114
1,3-bis[3-(2-amino-3-cyano-5-oxo-7,8-dihydro-6H-quinolin-4-yl)phenyl]urea
CID 44437118
2-amino-4-[3-(2,5-dioxopyrrol-1-yl)phenyl]-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile
CID 44437121

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-nitrophenyl)-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-nitrophenyl)-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile (CID 23643964) is 2-amino-4-(3-nitrophenyl)-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-nitrophenyl)-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-nitrophenyl)-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile is N#Cc1c(N)nc2c(c1-c1cccc([N+](=O)[O-])c1)C(=O)CCC2.
What is the InChIKey of 2-amino-4-(3-nitrophenyl)-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile?
The InChIKey is NKZTZTSNPRTWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3/c17-8-11-14(9-3-1-4-10(7-9)20(22)23)15-12(19-16(11)18)5-2-6-13(15)21/h1,3-4,7H,2,5-6H2,(H2,18,19).
What are the key properties of 2-amino-4-(3-nitrophenyl)-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile?
2-amino-4-(3-nitrophenyl)-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile has a molecular weight of 308.30 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-nitrophenyl)-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile is sourced from PubChem (CID 23643964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).