N-[(4-methoxyphenyl)methyl]-5-nitropyridin-2-amine

C13H13N3O3 — CID 3455584

IUPACN-[(4-methoxyphenyl)methyl]-5-nitropyridin-2-amine
SMILESCOc1ccc(CNc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C13H13N3O3/c1-19-12-5-2-10(3-6-12)8-14-13-7-4-11(9-15-13)16(17)18/h2-7,9H,8H2,1H3,(H,14,15)
InChIKeyPAXRIVFOZGFVNV-UHFFFAOYSA-N
MW259.27 g/mol
LogP2.61
Rot. Bonds5

About N-[(4-methoxyphenyl)methyl]-5-nitropyridin-2-amine

N-[(4-methoxyphenyl)methyl]-5-nitropyridin-2-amine (PubChem CID 3455584) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-5-nitropyridin-2-amine
PubChem CID3455584
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC NameN-[(4-methoxyphenyl)methyl]-5-nitropyridin-2-amine
SMILESCOc1ccc(CNc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C13H13N3O3/c1-19-12-5-2-10(3-6-12)8-14-13-7-4-11(9-15-13)16(17)18/h2-7,9H,8H2,1H3,(H,14,15)
InChIKeyPAXRIVFOZGFVNV-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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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-5-nitropyridin-2-amine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-5-nitropyridin-2-amine (CID 3455584) is N-[(4-methoxyphenyl)methyl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-5-nitropyridin-2-amine is COc1ccc(CNc2ccc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-5-nitropyridin-2-amine?
The InChIKey is PAXRIVFOZGFVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-19-12-5-2-10(3-6-12)8-14-13-7-4-11(9-15-13)16(17)18/h2-7,9H,8H2,1H3,(H,14,15).
What are the key properties of N-[(4-methoxyphenyl)methyl]-5-nitropyridin-2-amine?
N-[(4-methoxyphenyl)methyl]-5-nitropyridin-2-amine 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 N-[(4-methoxyphenyl)methyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 3455584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).