[(4-nitrophenyl)methylideneamino] 3,4-dihydro-2H-quinoline-1-carboxylate

C17H15N3O4 — CID 175183794

IUPAC[(4-nitrophenyl)methylideneamino] 3,4-dihydro-2H-quinoline-1-carboxylate
SMILESO=C(ON=Cc1ccc([N+](=O)[O-])cc1)N1CCCc2ccccc21
InChIInChI=1S/C17H15N3O4/c21-17(19-11-3-5-14-4-1-2-6-16(14)19)24-18-12-13-7-9-15(10-8-13)20(22)23/h1-2,4,6-10,12H,3,5,11H2
InChIKeyJRXFIRIBCJBFKA-UHFFFAOYSA-N
MW325.32 g/mol
LogP3.52
Rot. Bonds3

About [(4-nitrophenyl)methylideneamino] 3,4-dihydro-2H-quinoline-1-carboxylate

[(4-nitrophenyl)methylideneamino] 3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 175183794) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is [(4-nitrophenyl)methylideneamino] 3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Name[(4-nitrophenyl)methylideneamino] 3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID175183794
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name[(4-nitrophenyl)methylideneamino] 3,4-dihydro-2H-quinoline-1-carboxylate
SMILESO=C(ON=Cc1ccc([N+](=O)[O-])cc1)N1CCCc2ccccc21
InChIInChI=1S/C17H15N3O4/c21-17(19-11-3-5-14-4-1-2-6-16(14)19)24-18-12-13-7-9-15(10-8-13)20(22)23/h1-2,4,6-10,12H,3,5,11H2
InChIKeyJRXFIRIBCJBFKA-UHFFFAOYSA-N
XLogP3.52
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(4-nitrophenyl)methylideneamino] 3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3-methylphenyl)methylideneamino] 3,4-dihydro-2H-quinoline-1-carboxylate
CID 175185198
1-(2,3-dihydroindol-1-yl)-2-[(E)-(3-nitrophenyl)methylideneamino]oxyethanone
CID 6902967
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]ethanone
CID 1129875
N-(4-nitrophenyl)-2,3-dihydroindole-1-carboxamide
CID 2897905
(2Z)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]imino-N-(3-nitrophenyl)acetamide
CID 7666370
(E)-N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 134022327
2-(3,4-dihydro-2H-quinolin-1-yl)-N-(2-methoxy-4-nitrophenyl)-2-oxoacetamide
CID 108505574
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone
CID 60617604
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405655
N-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]-N-methyl-4-nitrobenzenesulfonamide
CID 2216284
N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 22782103
4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrobenzonitrile
CID 23119875

Frequently Asked Questions

What is the IUPAC name of [(4-nitrophenyl)methylideneamino] 3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of [(4-nitrophenyl)methylideneamino] 3,4-dihydro-2H-quinoline-1-carboxylate (CID 175183794) is [(4-nitrophenyl)methylideneamino] 3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for [(4-nitrophenyl)methylideneamino] 3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for [(4-nitrophenyl)methylideneamino] 3,4-dihydro-2H-quinoline-1-carboxylate is O=C(ON=Cc1ccc([N+](=O)[O-])cc1)N1CCCc2ccccc21.
What is the InChIKey of [(4-nitrophenyl)methylideneamino] 3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is JRXFIRIBCJBFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c21-17(19-11-3-5-14-4-1-2-6-16(14)19)24-18-12-13-7-9-15(10-8-13)20(22)23/h1-2,4,6-10,12H,3,5,11H2.
What are the key properties of [(4-nitrophenyl)methylideneamino] 3,4-dihydro-2H-quinoline-1-carboxylate?
[(4-nitrophenyl)methylideneamino] 3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 325.32 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-nitrophenyl)methylideneamino] 3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 175183794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).