3-amino-2-(3-methoxyphenyl)-7-nitro-1-oxoisoquinoline-4-carbonitrile

C17H12N4O4 — CID 736911

IUPAC3-amino-2-(3-methoxyphenyl)-7-nitro-1-oxoisoquinoline-4-carbonitrile
SMILESCOc1cccc(-n2c(N)c(C#N)c3ccc([N+](=O)[O-])cc3c2=O)c1
InChIInChI=1S/C17H12N4O4/c1-25-12-4-2-3-10(7-12)20-16(19)15(9-18)13-6-5-11(21(23)24)8-14(13)17(20)22/h2-8H,19H2,1H3
InChIKeyHYQDNPKFGWAMAV-UHFFFAOYSA-N
MW336.31 g/mol
LogP2.36
Rot. Bonds3

About 3-amino-2-(3-methoxyphenyl)-7-nitro-1-oxoisoquinoline-4-carbonitrile

3-amino-2-(3-methoxyphenyl)-7-nitro-1-oxoisoquinoline-4-carbonitrile (PubChem CID 736911) has the molecular formula C17H12N4O4 and a molecular weight of 336.31 g/mol. Its IUPAC name is 3-amino-2-(3-methoxyphenyl)-7-nitro-1-oxoisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-amino-2-(3-methoxyphenyl)-7-nitro-1-oxoisoquinoline-4-carbonitrile
PubChem CID736911
Molecular FormulaC17H12N4O4
Molecular Weight336.31 g/mol
Exact Mass336.09
IUPAC Name3-amino-2-(3-methoxyphenyl)-7-nitro-1-oxoisoquinoline-4-carbonitrile
SMILESCOc1cccc(-n2c(N)c(C#N)c3ccc([N+](=O)[O-])cc3c2=O)c1
InChIInChI=1S/C17H12N4O4/c1-25-12-4-2-3-10(7-12)20-16(19)15(9-18)13-6-5-11(21(23)24)8-14(13)17(20)22/h2-8H,19H2,1H3
InChIKeyHYQDNPKFGWAMAV-UHFFFAOYSA-N
XLogP2.36
TPSA124.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-methoxyphenyl)-7-nitro-1-oxoisoquinoline-4-carbonitrile?
The IUPAC name of 3-amino-2-(3-methoxyphenyl)-7-nitro-1-oxoisoquinoline-4-carbonitrile (CID 736911) is 3-amino-2-(3-methoxyphenyl)-7-nitro-1-oxoisoquinoline-4-carbonitrile.
What is the SMILES notation for 3-amino-2-(3-methoxyphenyl)-7-nitro-1-oxoisoquinoline-4-carbonitrile?
The canonical SMILES for 3-amino-2-(3-methoxyphenyl)-7-nitro-1-oxoisoquinoline-4-carbonitrile is COc1cccc(-n2c(N)c(C#N)c3ccc([N+](=O)[O-])cc3c2=O)c1.
What is the InChIKey of 3-amino-2-(3-methoxyphenyl)-7-nitro-1-oxoisoquinoline-4-carbonitrile?
The InChIKey is HYQDNPKFGWAMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O4/c1-25-12-4-2-3-10(7-12)20-16(19)15(9-18)13-6-5-11(21(23)24)8-14(13)17(20)22/h2-8H,19H2,1H3.
What are the key properties of 3-amino-2-(3-methoxyphenyl)-7-nitro-1-oxoisoquinoline-4-carbonitrile?
3-amino-2-(3-methoxyphenyl)-7-nitro-1-oxoisoquinoline-4-carbonitrile has a molecular weight of 336.31 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-methoxyphenyl)-7-nitro-1-oxoisoquinoline-4-carbonitrile is sourced from PubChem (CID 736911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).