2-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-4-nitroaniline

C13H12ClN3O3 — CID 46604120

IUPAC2-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-4-nitroaniline
SMILESCOc1ncccc1CNc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H12ClN3O3/c1-20-13-9(3-2-6-15-13)8-16-12-5-4-10(17(18)19)7-11(12)14/h2-7,16H,8H2,1H3
InChIKeyLOQXGSSKGZNTCF-UHFFFAOYSA-N
MW293.71 g/mol
LogP3.26
Rot. Bonds5

About 2-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-4-nitroaniline

2-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-4-nitroaniline (PubChem CID 46604120) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is 2-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-4-nitroaniline
PubChem CID46604120
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Name2-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-4-nitroaniline
SMILESCOc1ncccc1CNc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H12ClN3O3/c1-20-13-9(3-2-6-15-13)8-16-12-5-4-10(17(18)19)7-11(12)14/h2-7,16H,8H2,1H3
InChIKeyLOQXGSSKGZNTCF-UHFFFAOYSA-N
XLogP3.26
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 53.26
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'}

Analyze 2-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-4-nitroaniline 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-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 3488251
3-bromo-N-[(2-methoxy-3-pyridinyl)methyl]-5-nitropyridin-2-amine
CID 79535598
5-methoxy-N-[(2-methoxy-3-pyridinyl)methyl]-2-nitroaniline
CID 79034228
2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-nitroaniline
CID 43686163
N-[(5-bromo-2-methoxyphenyl)methyl]-2-chloro-4-nitroaniline
CID 43686199
3-[(2-chloro-4-nitroanilino)methyl]benzene-1,2-diol
CID 61318072
N-[(2-methoxy-3-pyridinyl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
CID 55735453
N-[(2-methoxy-3-pyridinyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 60858170
4-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]-2-nitroaniline
CID 46576642
2-chloro-N-[(2-methoxyphenyl)methyl]-5-nitroaniline
CID 43718821
N-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)methanamine
CID 62102245
N-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-3-nitroaniline
CID 62912632

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-4-nitroaniline?
The IUPAC name of 2-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-4-nitroaniline (CID 46604120) is 2-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-4-nitroaniline?
The canonical SMILES for 2-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-4-nitroaniline is COc1ncccc1CNc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-4-nitroaniline?
The InChIKey is LOQXGSSKGZNTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c1-20-13-9(3-2-6-15-13)8-16-12-5-4-10(17(18)19)7-11(12)14/h2-7,16H,8H2,1H3.
What are the key properties of 2-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-4-nitroaniline?
2-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-4-nitroaniline has a molecular weight of 293.71 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-4-nitroaniline is sourced from PubChem (CID 46604120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).