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

C18H10N4O4 — CID 142724120

IUPAC3-methyl-10-nitro-5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carbonitrile
SMILESCc1ccc2c(c1)c(=O)[nH]c1c(C#N)c3ccc([N+](=O)[O-])cc3c(=O)n12
InChIInChI=1S/C18H10N4O4/c1-9-2-5-15-13(6-9)17(23)20-16-14(8-19)11-4-3-10(22(25)26)7-12(11)18(24)21(15)16/h2-7H,1H3,(H,20,23)
InChIKeyNNEPBIRBRWWKHH-UHFFFAOYSA-N
MW346.30 g/mol
LogP2.38
Rot. Bonds1

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

3-methyl-10-nitro-5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carbonitrile (PubChem CID 142724120) has the molecular formula C18H10N4O4 and a molecular weight of 346.30 g/mol. Its IUPAC name is 3-methyl-10-nitro-5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carbonitrile.

Molecular Properties

Compound Name3-methyl-10-nitro-5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carbonitrile
PubChem CID142724120
Molecular FormulaC18H10N4O4
Molecular Weight346.30 g/mol
Exact Mass346.07
IUPAC Name3-methyl-10-nitro-5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carbonitrile
SMILESCc1ccc2c(c1)c(=O)[nH]c1c(C#N)c3ccc([N+](=O)[O-])cc3c(=O)n12
InChIInChI=1S/C18H10N4O4/c1-9-2-5-15-13(6-9)17(23)20-16-14(8-19)11-4-3-10(22(25)26)7-12(11)18(24)21(15)16/h2-7H,1H3,(H,20,23)
InChIKeyNNEPBIRBRWWKHH-UHFFFAOYSA-N
XLogP2.38
TPSA121.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 52.38
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-10-nitro-5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carbonitrile?
The IUPAC name of 3-methyl-10-nitro-5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carbonitrile (CID 142724120) is 3-methyl-10-nitro-5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carbonitrile.
What is the SMILES notation for 3-methyl-10-nitro-5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carbonitrile?
The canonical SMILES for 3-methyl-10-nitro-5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carbonitrile is Cc1ccc2c(c1)c(=O)[nH]c1c(C#N)c3ccc([N+](=O)[O-])cc3c(=O)n12.
What is the InChIKey of 3-methyl-10-nitro-5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carbonitrile?
The InChIKey is NNEPBIRBRWWKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N4O4/c1-9-2-5-15-13(6-9)17(23)20-16-14(8-19)11-4-3-10(22(25)26)7-12(11)18(24)21(15)16/h2-7H,1H3,(H,20,23).
What are the key properties of 3-methyl-10-nitro-5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carbonitrile?
3-methyl-10-nitro-5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carbonitrile has a molecular weight of 346.30 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-10-nitro-5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carbonitrile is sourced from PubChem (CID 142724120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).