3-[[(6-nitro-3-pyridinyl)amino]methyl]benzoic acid

C13H11N3O4 — CID 60894072

IUPAC3-[[(6-nitro-3-pyridinyl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2ccc([N+](=O)[O-])nc2)c1
InChIInChI=1S/C13H11N3O4/c17-13(18)10-3-1-2-9(6-10)7-14-11-4-5-12(15-8-11)16(19)20/h1-6,8,14H,7H2,(H,17,18)
InChIKeyDDDLJIAIWWYPPL-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.30
Rot. Bonds5

About 3-[[(6-nitro-3-pyridinyl)amino]methyl]benzoic acid

3-[[(6-nitro-3-pyridinyl)amino]methyl]benzoic acid (PubChem CID 60894072) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is 3-[[(6-nitro-3-pyridinyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(6-nitro-3-pyridinyl)amino]methyl]benzoic acid
PubChem CID60894072
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Name3-[[(6-nitro-3-pyridinyl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2ccc([N+](=O)[O-])nc2)c1
InChIInChI=1S/C13H11N3O4/c17-13(18)10-3-1-2-9(6-10)7-14-11-4-5-12(15-8-11)16(19)20/h1-6,8,14H,7H2,(H,17,18)
InChIKeyDDDLJIAIWWYPPL-UHFFFAOYSA-N
XLogP2.30
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.30
H-Bond Donors ≤ 52
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

N-benzyl-6-nitropyridin-3-amine
CID 55024435
3-[(3-methyl-4-nitroanilino)methyl]benzoic acid
CID 60893894
N-[(3-ethoxyphenyl)methyl]-6-nitropyridin-3-amine
CID 60964362
4-[2-[(6-nitro-3-pyridinyl)amino]ethyl]benzoic acid
CID 43665841
N-[(3,4-difluorophenyl)methyl]-6-nitropyridin-3-amine
CID 55070897
3-[[4-(carboxymethyl)anilino]methyl]benzoic acid
CID 82095805
3-[(3,4-dicyanoanilino)methyl]benzoic acid
CID 107791372
3-[(2-methyl-6-nitroanilino)methyl]benzoic acid
CID 115551027
3-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid
CID 115221776
6-nitro-N-(3-phenylpropyl)pyridin-3-amine
CID 60631720
3-[(2-methyl-4-nitroanilino)methyl]benzoic acid
CID 60893708
2-[(6-nitro-3-pyridinyl)amino]acetamide
CID 62544384

Frequently Asked Questions

What is the IUPAC name of 3-[[(6-nitro-3-pyridinyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(6-nitro-3-pyridinyl)amino]methyl]benzoic acid (CID 60894072) is 3-[[(6-nitro-3-pyridinyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(6-nitro-3-pyridinyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(6-nitro-3-pyridinyl)amino]methyl]benzoic acid is O=C(O)c1cccc(CNc2ccc([N+](=O)[O-])nc2)c1.
What is the InChIKey of 3-[[(6-nitro-3-pyridinyl)amino]methyl]benzoic acid?
The InChIKey is DDDLJIAIWWYPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c17-13(18)10-3-1-2-9(6-10)7-14-11-4-5-12(15-8-11)16(19)20/h1-6,8,14H,7H2,(H,17,18).
What are the key properties of 3-[[(6-nitro-3-pyridinyl)amino]methyl]benzoic acid?
3-[[(6-nitro-3-pyridinyl)amino]methyl]benzoic acid has a molecular weight of 273.25 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-nitro-3-pyridinyl)amino]methyl]benzoic acid is sourced from PubChem (CID 60894072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).