3-[(Z)-N'-hydrazinylcarbamimidoyl]benzoic acid

C8H10N4O2 — CID 162722030

IUPAC3-[(Z)-N'-hydrazinylcarbamimidoyl]benzoic acid
SMILESNN/N=C(\N)c1cccc(C(=O)O)c1
InChIInChI=1S/C8H10N4O2/c9-7(11-12-10)5-2-1-3-6(4-5)8(13)14/h1-4,12H,10H2,(H2,9,11)(H,13,14)
InChIKeyPTUHKFBCBGVDIF-UHFFFAOYSA-N
MW194.19 g/mol
LogP-0.53
Rot. Bonds3

About 3-[(Z)-N'-hydrazinylcarbamimidoyl]benzoic acid

3-[(Z)-N'-hydrazinylcarbamimidoyl]benzoic acid (PubChem CID 162722030) has the molecular formula C8H10N4O2 and a molecular weight of 194.19 g/mol. Its IUPAC name is 3-[(Z)-N'-hydrazinylcarbamimidoyl]benzoic acid.

Molecular Properties

Compound Name3-[(Z)-N'-hydrazinylcarbamimidoyl]benzoic acid
PubChem CID162722030
Molecular FormulaC8H10N4O2
Molecular Weight194.19 g/mol
Exact Mass194.08
IUPAC Name3-[(Z)-N'-hydrazinylcarbamimidoyl]benzoic acid
SMILESNN/N=C(\N)c1cccc(C(=O)O)c1
InChIInChI=1S/C8H10N4O2/c9-7(11-12-10)5-2-1-3-6(4-5)8(13)14/h1-4,12H,10H2,(H2,9,11)(H,13,14)
InChIKeyPTUHKFBCBGVDIF-UHFFFAOYSA-N
XLogP-0.53
TPSA113.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-carbamoylbenzoic acid
CID 3014284
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 139146863
CID 139146863
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
benzene-1,3-dicarboxylic acid;bis(oxovanadium)
CID 175058982
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
benzene-1,3-dicarboxylic acid;formaldehyde
CID 159467147
3-(3-carboxybenzoyl)benzoic acid
CID 754396
3-[(Z)-N'-phenylmethoxycarbamimidoyl]benzoic acid
CID 142953452
3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid
CID 44890914

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-N'-hydrazinylcarbamimidoyl]benzoic acid?
The IUPAC name of 3-[(Z)-N'-hydrazinylcarbamimidoyl]benzoic acid (CID 162722030) is 3-[(Z)-N'-hydrazinylcarbamimidoyl]benzoic acid.
What is the SMILES notation for 3-[(Z)-N'-hydrazinylcarbamimidoyl]benzoic acid?
The canonical SMILES for 3-[(Z)-N'-hydrazinylcarbamimidoyl]benzoic acid is NN/N=C(\N)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(Z)-N'-hydrazinylcarbamimidoyl]benzoic acid?
The InChIKey is PTUHKFBCBGVDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2/c9-7(11-12-10)5-2-1-3-6(4-5)8(13)14/h1-4,12H,10H2,(H2,9,11)(H,13,14).
What are the key properties of 3-[(Z)-N'-hydrazinylcarbamimidoyl]benzoic acid?
3-[(Z)-N'-hydrazinylcarbamimidoyl]benzoic acid has a molecular weight of 194.19 g/mol, XLogP of -0.53, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-N'-hydrazinylcarbamimidoyl]benzoic acid is sourced from PubChem (CID 162722030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).