2-amino-3-methylbenzoic acid;azane

C8H12N2O2 — CID 69400013

IUPAC2-amino-3-methylbenzoic acid;azane
SMILESCc1cccc(C(=O)O)c1N.N
InChIInChI=1S/C8H9NO2.H3N/c1-5-3-2-4-6(7(5)9)8(10)11;/h2-4H,9H2,1H3,(H,10,11);1H3
InChIKeyDRDAXVHVZQHEPK-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.44
Rot. Bonds1

About 2-amino-3-methylbenzoic acid;azane

2-amino-3-methylbenzoic acid;azane (PubChem CID 69400013) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 2-amino-3-methylbenzoic acid;azane.

Molecular Properties

Compound Name2-amino-3-methylbenzoic acid;azane
PubChem CID69400013
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name2-amino-3-methylbenzoic acid;azane
SMILESCc1cccc(C(=O)O)c1N.N
InChIInChI=1S/C8H9NO2.H3N/c1-5-3-2-4-6(7(5)9)8(10)11;/h2-4H,9H2,1H3,(H,10,11);1H3
InChIKeyDRDAXVHVZQHEPK-UHFFFAOYSA-N
XLogP1.44
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(2,6-dimethylphenyl)benzoic acid
CID 70207656
2-aminobenzene-1,3-dicarboxylic acid;cobalt
CID 174944347
3-(2-amino-3-methylphenyl)-3-oxopropanoic acid
CID 105446835
bromo 2-amino-3-methylbenzoate
CID 174426723
1-(2-amino-3-methylphenyl)-2-phenylethanone
CID 68579137
hydrogen peroxide;2-hydroxy-3-methylbenzoic acid
CID 161037568
2-amino-3-(2-cyano-3-methylanilino)benzoic acid
CID 107800519
(2-amino-3-methylphenyl)-(4-methylphenyl)methanone
CID 22285788
iron;2-methylbenzoic acid
CID 174483135
bis(2-methylbenzoic acid);hydrate
CID 69398343
(2-amino-3-methylphenyl)-(4-sulfanylpiperidin-1-yl)methanone
CID 142233688
ethane;2-fluoro-3-methylbenzoic acid
CID 145191844

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methylbenzoic acid;azane?
The IUPAC name of 2-amino-3-methylbenzoic acid;azane (CID 69400013) is 2-amino-3-methylbenzoic acid;azane.
What is the SMILES notation for 2-amino-3-methylbenzoic acid;azane?
The canonical SMILES for 2-amino-3-methylbenzoic acid;azane is Cc1cccc(C(=O)O)c1N.N.
What is the InChIKey of 2-amino-3-methylbenzoic acid;azane?
The InChIKey is DRDAXVHVZQHEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2.H3N/c1-5-3-2-4-6(7(5)9)8(10)11;/h2-4H,9H2,1H3,(H,10,11);1H3.
What are the key properties of 2-amino-3-methylbenzoic acid;azane?
2-amino-3-methylbenzoic acid;azane has a molecular weight of 168.20 g/mol, XLogP of 1.44, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methylbenzoic acid;azane is sourced from PubChem (CID 69400013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).