2-(C-methyl-N-propan-2-ylcarbonimidoyl)benzoic acid

C12H15NO2 — CID 118860081

IUPAC2-(C-methyl-N-propan-2-ylcarbonimidoyl)benzoic acid
SMILESC/C(=N\C(C)C)c1ccccc1C(=O)O
InChIInChI=1S/C12H15NO2/c1-8(2)13-9(3)10-6-4-5-7-11(10)12(14)15/h4-8H,1-3H3,(H,14,15)/b13-9+
InChIKeyHUMHITKMBXFBIB-UKTHLTGXSA-N
MW205.26 g/mol
LogP2.60
Rot. Bonds3

About 2-(C-methyl-N-propan-2-ylcarbonimidoyl)benzoic acid

2-(C-methyl-N-propan-2-ylcarbonimidoyl)benzoic acid (PubChem CID 118860081) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-(C-methyl-N-propan-2-ylcarbonimidoyl)benzoic acid.

Molecular Properties

Compound Name2-(C-methyl-N-propan-2-ylcarbonimidoyl)benzoic acid
PubChem CID118860081
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name2-(C-methyl-N-propan-2-ylcarbonimidoyl)benzoic acid
SMILESC/C(=N\C(C)C)c1ccccc1C(=O)O
InChIInChI=1S/C12H15NO2/c1-8(2)13-9(3)10-6-4-5-7-11(10)12(14)15/h4-8H,1-3H3,(H,14,15)/b13-9+
InChIKeyHUMHITKMBXFBIB-UKTHLTGXSA-N
XLogP2.60
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[C-methyl-N-(1-phenylethylideneamino)carbonimidoyl]benzoic acid
CID 90730243
CID 66717184
CID 66717184
hydron;phthalic acid
CID 67386665
phthalic acid;hydrobromide
CID 71236392
2-(N-anilino-C-methylcarbonimidoyl)benzoic acid
CID 2768362
CID 174469049
CID 174469049
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
CID 174433443
dilithium;hydride;phthalic acid
CID 173011412
azane;phthalic acid;hydrochloride
CID 175440203
formaldehyde;phthalic acid
CID 174659618
hydride;phthalic acid;rubidium(1+)
CID 173256629
magnesium;hydride;phthalic acid
CID 173000994

Frequently Asked Questions

What is the IUPAC name of 2-(C-methyl-N-propan-2-ylcarbonimidoyl)benzoic acid?
The IUPAC name of 2-(C-methyl-N-propan-2-ylcarbonimidoyl)benzoic acid (CID 118860081) is 2-(C-methyl-N-propan-2-ylcarbonimidoyl)benzoic acid.
What is the SMILES notation for 2-(C-methyl-N-propan-2-ylcarbonimidoyl)benzoic acid?
The canonical SMILES for 2-(C-methyl-N-propan-2-ylcarbonimidoyl)benzoic acid is C/C(=N\C(C)C)c1ccccc1C(=O)O.
What is the InChIKey of 2-(C-methyl-N-propan-2-ylcarbonimidoyl)benzoic acid?
The InChIKey is HUMHITKMBXFBIB-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H15NO2/c1-8(2)13-9(3)10-6-4-5-7-11(10)12(14)15/h4-8H,1-3H3,(H,14,15)/b13-9+.
What are the key properties of 2-(C-methyl-N-propan-2-ylcarbonimidoyl)benzoic acid?
2-(C-methyl-N-propan-2-ylcarbonimidoyl)benzoic acid has a molecular weight of 205.26 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(C-methyl-N-propan-2-ylcarbonimidoyl)benzoic acid is sourced from PubChem (CID 118860081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).