10-nitro-5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carbonitrile

C17H8N4O4 — CID 10860531

IUPAC10-nitro-5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carbonitrile
SMILESN#Cc1c2ccc([N+](=O)[O-])cc2c(=O)n2c1[nH]c(=O)c1ccccc12
InChIInChI=1S/C17H8N4O4/c18-8-13-10-6-5-9(21(24)25)7-12(10)17(23)20-14-4-2-1-3-11(14)16(22)19-15(13)20/h1-7H,(H,19,22)
InChIKeyOEIKRJGVUQUHDX-UHFFFAOYSA-N
MW332.28 g/mol
LogP2.07
Rot. Bonds1

About 10-nitro-5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carbonitrile

10-nitro-5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carbonitrile (PubChem CID 10860531) has the molecular formula C17H8N4O4 and a molecular weight of 332.28 g/mol. Its IUPAC name is 10-nitro-5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carbonitrile.

Molecular Properties

Compound Name10-nitro-5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carbonitrile
PubChem CID10860531
Molecular FormulaC17H8N4O4
Molecular Weight332.28 g/mol
Exact Mass332.05
IUPAC Name10-nitro-5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carbonitrile
SMILESN#Cc1c2ccc([N+](=O)[O-])cc2c(=O)n2c1[nH]c(=O)c1ccccc12
InChIInChI=1S/C17H8N4O4/c18-8-13-10-6-5-9(21(24)25)7-12(10)17(23)20-14-4-2-1-3-11(14)16(22)19-15(13)20/h1-7H,(H,19,22)
InChIKeyOEIKRJGVUQUHDX-UHFFFAOYSA-N
XLogP2.07
TPSA121.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 52.07
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-methyl-10-nitro-5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carbonitrile
CID 142724120
3-amino-7-nitro-1-oxo-2-[(1S)-1-phenylethyl]isoquinoline-4-carbonitrile
CID 6712478
8-nitro-6-oxobenzo[c]quinolizine-5-carbonitrile
CID 4738318
2-acetyl-5-oxo-4H-pyrazolo[1,5-a]quinazoline-3-carbonitrile
CID 135747029
2-benzoyl-3,6-dioxo-5H-pyridazino[1,6-a]quinazoline-4-carbonitrile
CID 102015042
3-methyl-7-nitro-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 162676000
3-amino-2-(3-methoxyphenyl)-7-nitro-1-oxoisoquinoline-4-carbonitrile
CID 736911
1,3-difluoro-8-nitro-12-oxo-5H-indolo[2,1-b]quinazolin-6-olate
CID 170412015
6-(1H-indol-3-yl)-4-(3-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 176508336
9-(carbazol-9-ylmethyl)-3-nitrocarbazole
CID 15716134
4-(5-oxo-6H-indolo[1,2-a]quinazolin-7-yl)butanenitrile
CID 22278598
ethane;1-(4-nitrophenyl)-2-oxo-5H-pyrido[3,2-b]indole-3-carbonitrile
CID 143136086

Frequently Asked Questions

What is the IUPAC name of 10-nitro-5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carbonitrile?
The IUPAC name of 10-nitro-5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carbonitrile (CID 10860531) is 10-nitro-5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carbonitrile.
What is the SMILES notation for 10-nitro-5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carbonitrile?
The canonical SMILES for 10-nitro-5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carbonitrile is N#Cc1c2ccc([N+](=O)[O-])cc2c(=O)n2c1[nH]c(=O)c1ccccc12.
What is the InChIKey of 10-nitro-5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carbonitrile?
The InChIKey is OEIKRJGVUQUHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8N4O4/c18-8-13-10-6-5-9(21(24)25)7-12(10)17(23)20-14-4-2-1-3-11(14)16(22)19-15(13)20/h1-7H,(H,19,22).
What are the key properties of 10-nitro-5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carbonitrile?
10-nitro-5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carbonitrile has a molecular weight of 332.28 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-nitro-5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carbonitrile is sourced from PubChem (CID 10860531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).