2-(benzylamino)-5-methyl-3-(2-nitrophenyl)furo[3,2-c]quinolin-4-one

C25H19N3O4 — CID 18887779

IUPAC2-(benzylamino)-5-methyl-3-(2-nitrophenyl)furo[3,2-c]quinolin-4-one
SMILESCn1c(=O)c2c(-c3ccccc3[N+](=O)[O-])c(NCc3ccccc3)oc2c2ccccc21
InChIInChI=1S/C25H19N3O4/c1-27-19-13-7-6-12-18(19)23-22(25(27)29)21(17-11-5-8-14-20(17)28(30)31)24(32-23)26-15-16-9-3-2-4-10-16/h2-14,26H,15H2,1H3
InChIKeyWTQSMXDZQOQTCZ-UHFFFAOYSA-N
MW425.44 g/mol
LogP5.47
Rot. Bonds5

About 2-(benzylamino)-5-methyl-3-(2-nitrophenyl)furo[3,2-c]quinolin-4-one

2-(benzylamino)-5-methyl-3-(2-nitrophenyl)furo[3,2-c]quinolin-4-one (PubChem CID 18887779) has the molecular formula C25H19N3O4 and a molecular weight of 425.44 g/mol. Its IUPAC name is 2-(benzylamino)-5-methyl-3-(2-nitrophenyl)furo[3,2-c]quinolin-4-one.

Molecular Properties

Compound Name2-(benzylamino)-5-methyl-3-(2-nitrophenyl)furo[3,2-c]quinolin-4-one
PubChem CID18887779
Molecular FormulaC25H19N3O4
Molecular Weight425.44 g/mol
Exact Mass425.14
IUPAC Name2-(benzylamino)-5-methyl-3-(2-nitrophenyl)furo[3,2-c]quinolin-4-one
SMILESCn1c(=O)c2c(-c3ccccc3[N+](=O)[O-])c(NCc3ccccc3)oc2c2ccccc21
InChIInChI=1S/C25H19N3O4/c1-27-19-13-7-6-12-18(19)23-22(25(27)29)21(17-11-5-8-14-20(17)28(30)31)24(32-23)26-15-16-9-3-2-4-10-16/h2-14,26H,15H2,1H3
InChIKeyWTQSMXDZQOQTCZ-UHFFFAOYSA-N
XLogP5.47
TPSA90.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.44
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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)-5-methyl-3-(2-nitrophenyl)furo[3,2-c]quinolin-4-one?
The IUPAC name of 2-(benzylamino)-5-methyl-3-(2-nitrophenyl)furo[3,2-c]quinolin-4-one (CID 18887779) is 2-(benzylamino)-5-methyl-3-(2-nitrophenyl)furo[3,2-c]quinolin-4-one.
What is the SMILES notation for 2-(benzylamino)-5-methyl-3-(2-nitrophenyl)furo[3,2-c]quinolin-4-one?
The canonical SMILES for 2-(benzylamino)-5-methyl-3-(2-nitrophenyl)furo[3,2-c]quinolin-4-one is Cn1c(=O)c2c(-c3ccccc3[N+](=O)[O-])c(NCc3ccccc3)oc2c2ccccc21.
What is the InChIKey of 2-(benzylamino)-5-methyl-3-(2-nitrophenyl)furo[3,2-c]quinolin-4-one?
The InChIKey is WTQSMXDZQOQTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O4/c1-27-19-13-7-6-12-18(19)23-22(25(27)29)21(17-11-5-8-14-20(17)28(30)31)24(32-23)26-15-16-9-3-2-4-10-16/h2-14,26H,15H2,1H3.
What are the key properties of 2-(benzylamino)-5-methyl-3-(2-nitrophenyl)furo[3,2-c]quinolin-4-one?
2-(benzylamino)-5-methyl-3-(2-nitrophenyl)furo[3,2-c]quinolin-4-one has a molecular weight of 425.44 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-5-methyl-3-(2-nitrophenyl)furo[3,2-c]quinolin-4-one is sourced from PubChem (CID 18887779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).