2-(N-methylanilino)-3-nitrobenzoic acid

C14H12N2O4 — CID 115932076

IUPAC2-(N-methylanilino)-3-nitrobenzoic acid
SMILESCN(c1ccccc1)c1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O4/c1-15(10-6-3-2-4-7-10)13-11(14(17)18)8-5-9-12(13)16(19)20/h2-9H,1H3,(H,17,18)
InChIKeySDIIOVZCVWPSBG-UHFFFAOYSA-N
MW272.26 g/mol
LogP3.06
Rot. Bonds4

About 2-(N-methylanilino)-3-nitrobenzoic acid

2-(N-methylanilino)-3-nitrobenzoic acid (PubChem CID 115932076) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 2-(N-methylanilino)-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-(N-methylanilino)-3-nitrobenzoic acid
PubChem CID115932076
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name2-(N-methylanilino)-3-nitrobenzoic acid
SMILESCN(c1ccccc1)c1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O4/c1-15(10-6-3-2-4-7-10)13-11(14(17)18)8-5-9-12(13)16(19)20/h2-9H,1H3,(H,17,18)
InChIKeySDIIOVZCVWPSBG-UHFFFAOYSA-N
XLogP3.06
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 53.06
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

2-[methyl(2-methylbutan-2-yl)amino]-3-nitrobenzoic acid
CID 112576929
2-[2-(dimethylamino)ethyl-methylamino]-3-nitrobenzoic acid
CID 112576925
2-[methyl(oxan-4-yl)amino]-3-nitrobenzoic acid
CID 115932196
2-[butyl(methyl)amino]-3-nitrobenzoic acid
CID 112576803
2-[methyl(2,2,2-trifluoroethyl)amino]-3-nitrobenzoic acid
CID 112576857
2-[ethyl(2-hydroxyethyl)amino]-3-nitrobenzoic acid
CID 112576860
benzene;2-nitrobenzoic acid
CID 19891435
2-[methyl(2-propan-2-yloxyethyl)amino]-3-nitrobenzoic acid
CID 115932531
3-(N-methylanilino)-4-nitrobenzoic acid
CID 82784151
3-nitro-2-[propyl(prop-2-ynyl)amino]benzoic acid
CID 112576968
sodium;hydride;2-nitrobenzoic acid
CID 173210089
2-[(2-amino-2-oxoethyl)-butylamino]-3-nitrobenzoic acid
CID 115932315

Frequently Asked Questions

What is the IUPAC name of 2-(N-methylanilino)-3-nitrobenzoic acid?
The IUPAC name of 2-(N-methylanilino)-3-nitrobenzoic acid (CID 115932076) is 2-(N-methylanilino)-3-nitrobenzoic acid.
What is the SMILES notation for 2-(N-methylanilino)-3-nitrobenzoic acid?
The canonical SMILES for 2-(N-methylanilino)-3-nitrobenzoic acid is CN(c1ccccc1)c1c(C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(N-methylanilino)-3-nitrobenzoic acid?
The InChIKey is SDIIOVZCVWPSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c1-15(10-6-3-2-4-7-10)13-11(14(17)18)8-5-9-12(13)16(19)20/h2-9H,1H3,(H,17,18).
What are the key properties of 2-(N-methylanilino)-3-nitrobenzoic acid?
2-(N-methylanilino)-3-nitrobenzoic acid has a molecular weight of 272.26 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methylanilino)-3-nitrobenzoic acid is sourced from PubChem (CID 115932076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).