N-benzyl-2-chloro-3-nitroquinolin-4-amine

C16H12ClN3O2 — CID 46830485

IUPACN-benzyl-2-chloro-3-nitroquinolin-4-amine
SMILESO=[N+]([O-])c1c(Cl)nc2ccccc2c1NCc1ccccc1
InChIInChI=1S/C16H12ClN3O2/c17-16-15(20(21)22)14(12-8-4-5-9-13(12)19-16)18-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,19)
InChIKeyTXGWZRMBTBLSQM-UHFFFAOYSA-N
MW313.74 g/mol
LogP4.41
Rot. Bonds4

About N-benzyl-2-chloro-3-nitroquinolin-4-amine

N-benzyl-2-chloro-3-nitroquinolin-4-amine (PubChem CID 46830485) has the molecular formula C16H12ClN3O2 and a molecular weight of 313.74 g/mol. Its IUPAC name is N-benzyl-2-chloro-3-nitroquinolin-4-amine.

Molecular Properties

Compound NameN-benzyl-2-chloro-3-nitroquinolin-4-amine
PubChem CID46830485
Molecular FormulaC16H12ClN3O2
Molecular Weight313.74 g/mol
Exact Mass313.06
IUPAC NameN-benzyl-2-chloro-3-nitroquinolin-4-amine
SMILESO=[N+]([O-])c1c(Cl)nc2ccccc2c1NCc1ccccc1
InChIInChI=1S/C16H12ClN3O2/c17-16-15(20(21)22)14(12-8-4-5-9-13(12)19-16)18-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,19)
InChIKeyTXGWZRMBTBLSQM-UHFFFAOYSA-N
XLogP4.41
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-benzyl-2-chloro-3-nitroquinolin-4-amine 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

2-chloro-3-nitro-N-prop-2-enylquinolin-4-amine
CID 59007293
2-[2-[(2-chloro-3-nitroquinolin-4-yl)amino]ethoxy]ethanol
CID 89493332
4-[2-[(2-chloro-3-nitroquinolin-4-yl)amino]ethyl]benzamide
CID 139793784
N-benzyl-2-chloro-6-methyl-3-nitropyridin-4-amine
CID 22034114
1,3-dichloro-4-nitroisoquinoline
CID 163932905
2-(benzylamino)-3-nitroquinoline-4-carboxamide
CID 142661071
2-chloro-N-(2-methylpropyl)-3-nitroquinolin-4-amine;4-hydroxy-3-nitro-1H-quinolin-2-one
CID 159729551
tert-butyl N-[(E)-4-[(2-chloro-3-nitroquinolin-4-yl)amino]-3-methylbut-2-enyl]carbamate
CID 177290893
2-chloro-4-(3,3-dimethylbutyl)-3-nitroquinoline;ethane
CID 123208430
N-benzyl-2-chloro-6-nitroquinazolin-4-amine
CID 18326533
4-[[(3-nitroquinolin-4-yl)amino]methyl]phenol
CID 171398102
N-benzyl-6-chloro-4-nitropyridin-2-amine;2,6-dichloro-4-nitropyridine
CID 161281792

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-3-nitroquinolin-4-amine?
The IUPAC name of N-benzyl-2-chloro-3-nitroquinolin-4-amine (CID 46830485) is N-benzyl-2-chloro-3-nitroquinolin-4-amine.
What is the SMILES notation for N-benzyl-2-chloro-3-nitroquinolin-4-amine?
The canonical SMILES for N-benzyl-2-chloro-3-nitroquinolin-4-amine is O=[N+]([O-])c1c(Cl)nc2ccccc2c1NCc1ccccc1.
What is the InChIKey of N-benzyl-2-chloro-3-nitroquinolin-4-amine?
The InChIKey is TXGWZRMBTBLSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2/c17-16-15(20(21)22)14(12-8-4-5-9-13(12)19-16)18-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,19).
What are the key properties of N-benzyl-2-chloro-3-nitroquinolin-4-amine?
N-benzyl-2-chloro-3-nitroquinolin-4-amine has a molecular weight of 313.74 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-3-nitroquinolin-4-amine is sourced from PubChem (CID 46830485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).