2-methoxy-5-nitro-N-(pyridin-1-ium-3-ylmethyl)aniline

C13H14N3O3+ — CID 4743352

IUPAC2-methoxy-5-nitro-N-(pyridin-1-ium-3-ylmethyl)aniline
SMILESCOc1ccc([N+](=O)[O-])cc1NCc1ccc[nH+]c1
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/p+1
InChIKeyQHFWJNFGEZCMCK-UHFFFAOYSA-O
MW260.27 g/mol
LogP2.03
Rot. Bonds5

About 2-methoxy-5-nitro-N-(pyridin-1-ium-3-ylmethyl)aniline

2-methoxy-5-nitro-N-(pyridin-1-ium-3-ylmethyl)aniline (PubChem CID 4743352) has the molecular formula C13H14N3O3+ and a molecular weight of 260.27 g/mol. Its IUPAC name is 2-methoxy-5-nitro-N-(pyridin-1-ium-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-methoxy-5-nitro-N-(pyridin-1-ium-3-ylmethyl)aniline
PubChem CID4743352
Molecular FormulaC13H14N3O3+
Molecular Weight260.27 g/mol
Exact Mass260.10
IUPAC Name2-methoxy-5-nitro-N-(pyridin-1-ium-3-ylmethyl)aniline
SMILESCOc1ccc([N+](=O)[O-])cc1NCc1ccc[nH+]c1
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/p+1
InChIKeyQHFWJNFGEZCMCK-UHFFFAOYSA-O
XLogP2.03
TPSA78.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[(2-ethylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 62391579
N-[(2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline
CID 792668
2-methoxy-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline
CID 775330
N-[(3-bromo-4-methylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 105401254
2-methoxy-5-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline
CID 831553
N-[(9-ethylcarbazol-3-yl)methyl]-2-methoxy-5-nitroaniline;oxalic acid
CID 17367825
2-methoxy-N-(2-methylpropyl)-5-nitroaniline
CID 43717753
2-(benzylamino)-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 9186751
2-methoxy-N-[(5-methylthiophen-2-yl)methyl]-5-nitroaniline
CID 43717727
N-[(2,5-difluorophenyl)methyl]-2-methoxy-5-nitroaniline
CID 791677
2-(2-methoxy-5-nitroanilino)-N-(2-phenylethyl)acetamide
CID 33173643
N-(3,3-dimethylbutyl)-2-methoxy-5-nitroaniline
CID 55211790

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-nitro-N-(pyridin-1-ium-3-ylmethyl)aniline?
The IUPAC name of 2-methoxy-5-nitro-N-(pyridin-1-ium-3-ylmethyl)aniline (CID 4743352) is 2-methoxy-5-nitro-N-(pyridin-1-ium-3-ylmethyl)aniline.
What is the SMILES notation for 2-methoxy-5-nitro-N-(pyridin-1-ium-3-ylmethyl)aniline?
The canonical SMILES for 2-methoxy-5-nitro-N-(pyridin-1-ium-3-ylmethyl)aniline is COc1ccc([N+](=O)[O-])cc1NCc1ccc[nH+]c1.
What is the InChIKey of 2-methoxy-5-nitro-N-(pyridin-1-ium-3-ylmethyl)aniline?
The InChIKey is QHFWJNFGEZCMCK-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 2-methoxy-5-nitro-N-(pyridin-1-ium-3-ylmethyl)aniline?
2-methoxy-5-nitro-N-(pyridin-1-ium-3-ylmethyl)aniline has a molecular weight of 260.27 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-nitro-N-(pyridin-1-ium-3-ylmethyl)aniline is sourced from PubChem (CID 4743352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).