2-(3-methylanilino)-5-nitrobenzoate

C14H11N2O4- — CID 7410447

IUPAC2-(3-methylanilino)-5-nitrobenzoate
SMILESCc1cccc(Nc2ccc([N+](=O)[O-])cc2C(=O)[O-])c1
InChIInChI=1S/C14H12N2O4/c1-9-3-2-4-10(7-9)15-13-6-5-11(16(19)20)8-12(13)14(17)18/h2-8,15H,1H3,(H,17,18)/p-1
InChIKeyOSSMYPCKJASJKJ-UHFFFAOYSA-M
MW271.25 g/mol
LogP2.01
Rot. Bonds4

About 2-(3-methylanilino)-5-nitrobenzoate

2-(3-methylanilino)-5-nitrobenzoate (PubChem CID 7410447) has the molecular formula C14H11N2O4- and a molecular weight of 271.25 g/mol. Its IUPAC name is 2-(3-methylanilino)-5-nitrobenzoate.

Molecular Properties

Compound Name2-(3-methylanilino)-5-nitrobenzoate
PubChem CID7410447
Molecular FormulaC14H11N2O4-
Molecular Weight271.25 g/mol
Exact Mass271.07
IUPAC Name2-(3-methylanilino)-5-nitrobenzoate
SMILESCc1cccc(Nc2ccc([N+](=O)[O-])cc2C(=O)[O-])c1
InChIInChI=1S/C14H12N2O4/c1-9-3-2-4-10(7-9)15-13-6-5-11(16(19)20)8-12(13)14(17)18/h2-8,15H,1H3,(H,17,18)/p-1
InChIKeyOSSMYPCKJASJKJ-UHFFFAOYSA-M
XLogP2.01
TPSA95.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 52.01
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

2-(3-methylanilino)-5-nitrobenzoic acid
CID 3130546
5-methyl-2-(3-methylanilino)benzoic acid
CID 19749262
1-N-methyl-3-N-(3-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 80755397
3-(3-methylanilino)-2-nitrobenzonitrile
CID 122428943
2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7062941
5-nitro-2-(2,4,6-trimethylanilino)benzoic acid
CID 23941296
1-methyl-3-nitrobenzene
CID 7422
potassium 2-amino-5-nitrobenzoate
CID 171152190
2-(azepan-1-yl)-N-(3-methylphenyl)-5-nitrobenzamide
CID 2948692
N-(3,5-dimethylphenyl)-2-(methylamino)-5-nitrobenzamide
CID 24531986
3-methyl-N-(3-methylphenyl)-2-(4-nitrophenyl)butanamide
CID 4513664
2-(2-carboxylato-4-nitrophenyl)-5-nitrobenzoate
CID 22133701

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylanilino)-5-nitrobenzoate?
The IUPAC name of 2-(3-methylanilino)-5-nitrobenzoate (CID 7410447) is 2-(3-methylanilino)-5-nitrobenzoate.
What is the SMILES notation for 2-(3-methylanilino)-5-nitrobenzoate?
The canonical SMILES for 2-(3-methylanilino)-5-nitrobenzoate is Cc1cccc(Nc2ccc([N+](=O)[O-])cc2C(=O)[O-])c1.
What is the InChIKey of 2-(3-methylanilino)-5-nitrobenzoate?
The InChIKey is OSSMYPCKJASJKJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12N2O4/c1-9-3-2-4-10(7-9)15-13-6-5-11(16(19)20)8-12(13)14(17)18/h2-8,15H,1H3,(H,17,18)/p-1.
What are the key properties of 2-(3-methylanilino)-5-nitrobenzoate?
2-(3-methylanilino)-5-nitrobenzoate has a molecular weight of 271.25 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylanilino)-5-nitrobenzoate is sourced from PubChem (CID 7410447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).