2-(benzylamino)-3-nitroquinoline-4-carboxamide

C17H14N4O3 — CID 142661071

IUPAC2-(benzylamino)-3-nitroquinoline-4-carboxamide
SMILESNC(=O)c1c([N+](=O)[O-])c(NCc2ccccc2)nc2ccccc12
InChIInChI=1S/C17H14N4O3/c18-16(22)14-12-8-4-5-9-13(12)20-17(15(14)21(23)24)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H2,18,22)(H,19,20)
InChIKeyNOOLWGKJNFTILC-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.85
Rot. Bonds5

About 2-(benzylamino)-3-nitroquinoline-4-carboxamide

2-(benzylamino)-3-nitroquinoline-4-carboxamide (PubChem CID 142661071) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 2-(benzylamino)-3-nitroquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(benzylamino)-3-nitroquinoline-4-carboxamide
PubChem CID142661071
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name2-(benzylamino)-3-nitroquinoline-4-carboxamide
SMILESNC(=O)c1c([N+](=O)[O-])c(NCc2ccccc2)nc2ccccc12
InChIInChI=1S/C17H14N4O3/c18-16(22)14-12-8-4-5-9-13(12)20-17(15(14)21(23)24)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H2,18,22)(H,19,20)
InChIKeyNOOLWGKJNFTILC-UHFFFAOYSA-N
XLogP2.85
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-(benzylamino)-3-nitroquinoline-4-carboxamide?
The IUPAC name of 2-(benzylamino)-3-nitroquinoline-4-carboxamide (CID 142661071) is 2-(benzylamino)-3-nitroquinoline-4-carboxamide.
What is the SMILES notation for 2-(benzylamino)-3-nitroquinoline-4-carboxamide?
The canonical SMILES for 2-(benzylamino)-3-nitroquinoline-4-carboxamide is NC(=O)c1c([N+](=O)[O-])c(NCc2ccccc2)nc2ccccc12.
What is the InChIKey of 2-(benzylamino)-3-nitroquinoline-4-carboxamide?
The InChIKey is NOOLWGKJNFTILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c18-16(22)14-12-8-4-5-9-13(12)20-17(15(14)21(23)24)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H2,18,22)(H,19,20).
What are the key properties of 2-(benzylamino)-3-nitroquinoline-4-carboxamide?
2-(benzylamino)-3-nitroquinoline-4-carboxamide has a molecular weight of 322.32 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-3-nitroquinoline-4-carboxamide is sourced from PubChem (CID 142661071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).