4-(N'-hydroxycarbamimidoyl)-2-methylbenzoic acid

C9H10N2O3 — CID 173379142

IUPAC4-(N'-hydroxycarbamimidoyl)-2-methylbenzoic acid
SMILESCc1cc(C(N)=NO)ccc1C(=O)O
InChIInChI=1S/C9H10N2O3/c1-5-4-6(8(10)11-14)2-3-7(5)9(12)13/h2-4,14H,1H3,(H2,10,11)(H,12,13)
InChIKeyWCJGCYBBAPLGHV-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.79
Rot. Bonds2

About 4-(N'-hydroxycarbamimidoyl)-2-methylbenzoic acid

4-(N'-hydroxycarbamimidoyl)-2-methylbenzoic acid (PubChem CID 173379142) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is 4-(N'-hydroxycarbamimidoyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(N'-hydroxycarbamimidoyl)-2-methylbenzoic acid
PubChem CID173379142
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Name4-(N'-hydroxycarbamimidoyl)-2-methylbenzoic acid
SMILESCc1cc(C(N)=NO)ccc1C(=O)O
InChIInChI=1S/C9H10N2O3/c1-5-4-6(8(10)11-14)2-3-7(5)9(12)13/h2-4,14H,1H3,(H2,10,11)(H,12,13)
InChIKeyWCJGCYBBAPLGHV-UHFFFAOYSA-N
XLogP0.79
TPSA95.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(N'-hydroxycarbamimidoyl)-2-methylbenzoate
CID 86637356
4-carbamothioyl-2-methylbenzoic acid
CID 87194457
2-methyl-4-prop-1-en-2-ylbenzoic acid
CID 130288134
hydroxylamine;methyl 4-[(E)-N'-hydroxycarbamimidoyl]-2-methylbenzoate;methyl 4-isocyano-2-methylbenzoate
CID 172959722
4-(anilinomethyl)-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482639
3-[4-[(E)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanoic acid
CID 87229715
4-ethoxy-N'-hydroxy-3-methylbenzenecarboximidamide
CID 60929088
4-[(diaminomethylideneamino)methyl]-2-methylbenzoic acid
CID 66895076
4-hydroxy-N-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylbenzamide
CID 107672423
4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482998
N'-hydroxy-3-methyl-4-[methyl(2-methylpropyl)amino]benzenecarboximidamide
CID 54934017
benzene-1,4-diol;4-hydroxy-2-methylbenzoic acid
CID 67940861

Frequently Asked Questions

What is the IUPAC name of 4-(N'-hydroxycarbamimidoyl)-2-methylbenzoic acid?
The IUPAC name of 4-(N'-hydroxycarbamimidoyl)-2-methylbenzoic acid (CID 173379142) is 4-(N'-hydroxycarbamimidoyl)-2-methylbenzoic acid.
What is the SMILES notation for 4-(N'-hydroxycarbamimidoyl)-2-methylbenzoic acid?
The canonical SMILES for 4-(N'-hydroxycarbamimidoyl)-2-methylbenzoic acid is Cc1cc(C(N)=NO)ccc1C(=O)O.
What is the InChIKey of 4-(N'-hydroxycarbamimidoyl)-2-methylbenzoic acid?
The InChIKey is WCJGCYBBAPLGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3/c1-5-4-6(8(10)11-14)2-3-7(5)9(12)13/h2-4,14H,1H3,(H2,10,11)(H,12,13).
What are the key properties of 4-(N'-hydroxycarbamimidoyl)-2-methylbenzoic acid?
4-(N'-hydroxycarbamimidoyl)-2-methylbenzoic acid has a molecular weight of 194.19 g/mol, XLogP of 0.79, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N'-hydroxycarbamimidoyl)-2-methylbenzoic acid is sourced from PubChem (CID 173379142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).