2-[C-methyl-N-(1-phenylethylideneamino)carbonimidoyl]benzoic acid

C17H16N2O2 — CID 90730243

IUPAC2-[C-methyl-N-(1-phenylethylideneamino)carbonimidoyl]benzoic acid
SMILESCC(=NN=C(C)c1ccccc1C(=O)O)c1ccccc1
InChIInChI=1S/C17H16N2O2/c1-12(14-8-4-3-5-9-14)18-19-13(2)15-10-6-7-11-16(15)17(20)21/h3-11H,1-2H3,(H,20,21)
InChIKeyMGMUNHKJGQRERB-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.62
Rot. Bonds4

About 2-[C-methyl-N-(1-phenylethylideneamino)carbonimidoyl]benzoic acid

2-[C-methyl-N-(1-phenylethylideneamino)carbonimidoyl]benzoic acid (PubChem CID 90730243) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[C-methyl-N-(1-phenylethylideneamino)carbonimidoyl]benzoic acid.

Molecular Properties

Compound Name2-[C-methyl-N-(1-phenylethylideneamino)carbonimidoyl]benzoic acid
PubChem CID90730243
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name2-[C-methyl-N-(1-phenylethylideneamino)carbonimidoyl]benzoic acid
SMILESCC(=NN=C(C)c1ccccc1C(=O)O)c1ccccc1
InChIInChI=1S/C17H16N2O2/c1-12(14-8-4-3-5-9-14)18-19-13(2)15-10-6-7-11-16(15)17(20)21/h3-11H,1-2H3,(H,20,21)
InChIKeyMGMUNHKJGQRERB-UHFFFAOYSA-N
XLogP3.62
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-C-methylcarbonimidoyl]benzoic acid
CID 177416207
2-(C-methyl-N-propan-2-ylcarbonimidoyl)benzoic acid
CID 118860081
coronene;phthalic acid
CID 174757958
hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184
phthalic acid;hydrobromide
CID 71236392
2-(N-anilino-C-methylcarbonimidoyl)benzoic acid
CID 2768362
nickel(2+);bis(1-(1-phenylethylidenehydrazinylidene)-1-sulfidoethane)
CID 5245817
CID 127025281
CID 127025281
CID 174469049
CID 174469049
2-[(E)-N-(benzhydrylideneamino)-C-methylcarbonimidoyl]phenol
CID 135775332
magnesium;hydride;phthalic acid
CID 173000994

Frequently Asked Questions

What is the IUPAC name of 2-[C-methyl-N-(1-phenylethylideneamino)carbonimidoyl]benzoic acid?
The IUPAC name of 2-[C-methyl-N-(1-phenylethylideneamino)carbonimidoyl]benzoic acid (CID 90730243) is 2-[C-methyl-N-(1-phenylethylideneamino)carbonimidoyl]benzoic acid.
What is the SMILES notation for 2-[C-methyl-N-(1-phenylethylideneamino)carbonimidoyl]benzoic acid?
The canonical SMILES for 2-[C-methyl-N-(1-phenylethylideneamino)carbonimidoyl]benzoic acid is CC(=NN=C(C)c1ccccc1C(=O)O)c1ccccc1.
What is the InChIKey of 2-[C-methyl-N-(1-phenylethylideneamino)carbonimidoyl]benzoic acid?
The InChIKey is MGMUNHKJGQRERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-12(14-8-4-3-5-9-14)18-19-13(2)15-10-6-7-11-16(15)17(20)21/h3-11H,1-2H3,(H,20,21).
What are the key properties of 2-[C-methyl-N-(1-phenylethylideneamino)carbonimidoyl]benzoic acid?
2-[C-methyl-N-(1-phenylethylideneamino)carbonimidoyl]benzoic acid has a molecular weight of 280.33 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-methyl-N-(1-phenylethylideneamino)carbonimidoyl]benzoic acid is sourced from PubChem (CID 90730243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).