2-amino-4-methylbenzoic acid;isocyanatobenzene

C15H14N2O3 — CID 159310855

IUPAC2-amino-4-methylbenzoic acid;isocyanatobenzene
SMILESCc1ccc(C(=O)O)c(N)c1.O=C=Nc1ccccc1
InChIInChI=1S/C8H9NO2.C7H5NO/c1-5-2-3-6(8(10)11)7(9)4-5;9-6-8-7-4-2-1-3-5-7/h2-4H,9H2,1H3,(H,10,11);1-5H
InChIKeyLCNFAWSKDCENEZ-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.93
Rot. Bonds2

About 2-amino-4-methylbenzoic acid;isocyanatobenzene

2-amino-4-methylbenzoic acid;isocyanatobenzene (PubChem CID 159310855) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is 2-amino-4-methylbenzoic acid;isocyanatobenzene.

Molecular Properties

Compound Name2-amino-4-methylbenzoic acid;isocyanatobenzene
PubChem CID159310855
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name2-amino-4-methylbenzoic acid;isocyanatobenzene
SMILESCc1ccc(C(=O)O)c(N)c1.O=C=Nc1ccccc1
InChIInChI=1S/C8H9NO2.C7H5NO/c1-5-2-3-6(8(10)11)7(9)4-5;9-6-8-7-4-2-1-3-5-7/h2-4H,9H2,1H3,(H,10,11);1-5H
InChIKeyLCNFAWSKDCENEZ-UHFFFAOYSA-N
XLogP2.93
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-methylbenzoic acid;1-isocyanato-4-phenoxybenzene
CID 160908778
(15N)isocyanatobenzene
CID 71309417
isocyanatobenzene;isothiocyanic acid;toluene
CID 173099253
2-(2-aminobenzoyl)-5-methylbenzoic acid
CID 83381345
2-amino-6-fluorobenzoic acid;isocyanatobenzene
CID 161007399
isocyanatobenzene;methylsulfanylmethane
CID 160823908
carbamoyl chloride;1-isocyanato-4-methylbenzene
CID 87513013
2-amino-4-methylbenzoic acid;(2S)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 160725758
benzene;ethane;isocyanatobenzene;propane
CID 158706801
2-amino-4-(2-bromo-5-methylanilino)benzoic acid
CID 113419864
(E)-2-amino-3-(2-amino-4-methylphenyl)-3-hydroxyprop-2-enoic acid
CID 142087140
2-fluoro-4-isocyanatobenzoic acid
CID 169352074

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylbenzoic acid;isocyanatobenzene?
The IUPAC name of 2-amino-4-methylbenzoic acid;isocyanatobenzene (CID 159310855) is 2-amino-4-methylbenzoic acid;isocyanatobenzene.
What is the SMILES notation for 2-amino-4-methylbenzoic acid;isocyanatobenzene?
The canonical SMILES for 2-amino-4-methylbenzoic acid;isocyanatobenzene is Cc1ccc(C(=O)O)c(N)c1.O=C=Nc1ccccc1.
What is the InChIKey of 2-amino-4-methylbenzoic acid;isocyanatobenzene?
The InChIKey is LCNFAWSKDCENEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2.C7H5NO/c1-5-2-3-6(8(10)11)7(9)4-5;9-6-8-7-4-2-1-3-5-7/h2-4H,9H2,1H3,(H,10,11);1-5H.
What are the key properties of 2-amino-4-methylbenzoic acid;isocyanatobenzene?
2-amino-4-methylbenzoic acid;isocyanatobenzene has a molecular weight of 270.29 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylbenzoic acid;isocyanatobenzene is sourced from PubChem (CID 159310855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).