1-methyl-3-nitro-4-(2-phenylethylamino)quinolin-2-one

C18H17N3O3 — CID 2877555

IUPAC1-methyl-3-nitro-4-(2-phenylethylamino)quinolin-2-one
SMILESCn1c(=O)c([N+](=O)[O-])c(NCCc2ccccc2)c2ccccc21
InChIInChI=1S/C18H17N3O3/c1-20-15-10-6-5-9-14(15)16(17(18(20)22)21(23)24)19-12-11-13-7-3-2-4-8-13/h2-10,19H,11-12H2,1H3
InChIKeyPSRQMFQDOIUUGR-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.10
Rot. Bonds5

About 1-methyl-3-nitro-4-(2-phenylethylamino)quinolin-2-one

1-methyl-3-nitro-4-(2-phenylethylamino)quinolin-2-one (PubChem CID 2877555) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 1-methyl-3-nitro-4-(2-phenylethylamino)quinolin-2-one.

Molecular Properties

Compound Name1-methyl-3-nitro-4-(2-phenylethylamino)quinolin-2-one
PubChem CID2877555
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name1-methyl-3-nitro-4-(2-phenylethylamino)quinolin-2-one
SMILESCn1c(=O)c([N+](=O)[O-])c(NCCc2ccccc2)c2ccccc21
InChIInChI=1S/C18H17N3O3/c1-20-15-10-6-5-9-14(15)16(17(18(20)22)21(23)24)19-12-11-13-7-3-2-4-8-13/h2-10,19H,11-12H2,1H3
InChIKeyPSRQMFQDOIUUGR-UHFFFAOYSA-N
XLogP3.10
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
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 1-methyl-3-nitro-4-(2-phenylethylamino)quinolin-2-one?
The IUPAC name of 1-methyl-3-nitro-4-(2-phenylethylamino)quinolin-2-one (CID 2877555) is 1-methyl-3-nitro-4-(2-phenylethylamino)quinolin-2-one.
What is the SMILES notation for 1-methyl-3-nitro-4-(2-phenylethylamino)quinolin-2-one?
The canonical SMILES for 1-methyl-3-nitro-4-(2-phenylethylamino)quinolin-2-one is Cn1c(=O)c([N+](=O)[O-])c(NCCc2ccccc2)c2ccccc21.
What is the InChIKey of 1-methyl-3-nitro-4-(2-phenylethylamino)quinolin-2-one?
The InChIKey is PSRQMFQDOIUUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-20-15-10-6-5-9-14(15)16(17(18(20)22)21(23)24)19-12-11-13-7-3-2-4-8-13/h2-10,19H,11-12H2,1H3.
What are the key properties of 1-methyl-3-nitro-4-(2-phenylethylamino)quinolin-2-one?
1-methyl-3-nitro-4-(2-phenylethylamino)quinolin-2-one has a molecular weight of 323.35 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-nitro-4-(2-phenylethylamino)quinolin-2-one is sourced from PubChem (CID 2877555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).