2-methoxy-5-nitro-N-(pyridin-3-ylmethyl)aniline

C13H13N3O3 — CID 792137

IUPAC2-methoxy-5-nitro-N-(pyridin-3-ylmethyl)aniline
SMILESCOc1ccc([N+](=O)[O-])cc1NCc1cccnc1
InChIInChI=1S/C13H13N3O3/c1-19-13-5-4-11(16(17)18)7-12(13)15-9-10-3-2-6-14-8-10/h2-8,15H,9H2,1H3
InChIKeyQHFWJNFGEZCMCK-UHFFFAOYSA-N
MW259.27 g/mol
LogP2.61
Rot. Bonds5

About 2-methoxy-5-nitro-N-(pyridin-3-ylmethyl)aniline

2-methoxy-5-nitro-N-(pyridin-3-ylmethyl)aniline (PubChem CID 792137) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is 2-methoxy-5-nitro-N-(pyridin-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-methoxy-5-nitro-N-(pyridin-3-ylmethyl)aniline
PubChem CID792137
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Name2-methoxy-5-nitro-N-(pyridin-3-ylmethyl)aniline
SMILESCOc1ccc([N+](=O)[O-])cc1NCc1cccnc1
InChIInChI=1S/C13H13N3O3/c1-19-13-5-4-11(16(17)18)7-12(13)15-9-10-3-2-6-14-8-10/h2-8,15H,9H2,1H3
InChIKeyQHFWJNFGEZCMCK-UHFFFAOYSA-N
XLogP2.61
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.61
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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Related Compounds

3-Nitro-5-(pyridin-3-yloxy)aniline
CID 4084981
(4-Methoxy-phenyl)-pyridin-3-ylmethyl-amine
CID 742765
N-(4-methoxyphenyl)-3-nitropyridin-4-amine
CID 2944858
1-(4-Methoxyphenyl)-3-(pyridin-3-ylmethyl)urea
CID 3802701
8-Methoxy-5-nitroquinoline
CID 811350
2-(4-nitrophenoxy)-N-4-pyridinylacetamide
CID 974849
2-(3-methyl-4-nitrophenoxy)-N-(pyridin-4-yl)acetamide
CID 1247033
N-(2-methoxy-5-nitrophenyl)-3-[(2-pyridin-2-ylethyl)thio]propanamide
CID 3529020
isonicotinaldehyde O-{[(4-methoxyphenyl)amino]carbonyl}oxime
CID 5722938
1-(2-Methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 699991
N-(2-methoxy-5-nitrophenyl)pyridine-3-carboxamide
CID 771971
3-(2,4-Dinitrophenoxy)pyridine
CID 272938

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-nitro-N-(pyridin-3-ylmethyl)aniline?
The IUPAC name of 2-methoxy-5-nitro-N-(pyridin-3-ylmethyl)aniline (CID 792137) is 2-methoxy-5-nitro-N-(pyridin-3-ylmethyl)aniline.
What is the SMILES notation for 2-methoxy-5-nitro-N-(pyridin-3-ylmethyl)aniline?
The canonical SMILES for 2-methoxy-5-nitro-N-(pyridin-3-ylmethyl)aniline is COc1ccc([N+](=O)[O-])cc1NCc1cccnc1.
What is the InChIKey of 2-methoxy-5-nitro-N-(pyridin-3-ylmethyl)aniline?
The InChIKey is QHFWJNFGEZCMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-19-13-5-4-11(16(17)18)7-12(13)15-9-10-3-2-6-14-8-10/h2-8,15H,9H2,1H3.
What are the key properties of 2-methoxy-5-nitro-N-(pyridin-3-ylmethyl)aniline?
2-methoxy-5-nitro-N-(pyridin-3-ylmethyl)aniline has a molecular weight of 259.27 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-nitro-N-(pyridin-3-ylmethyl)aniline is sourced from PubChem (CID 792137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).