2-[(E)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylhydrazinylidene)methyl]benzoic acid

C13H16N4O2 — CID 5468337

IUPAC2-[(E)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylhydrazinylidene)methyl]benzoic acid
SMILESO=C(O)c1ccccc1/C=N/NC1=NCCCCN1
InChIInChI=1S/C13H16N4O2/c18-12(19)11-6-2-1-5-10(11)9-16-17-13-14-7-3-4-8-15-13/h1-2,5-6,9H,3-4,7-8H2,(H,18,19)(H2,14,15,17)/b16-9+
InChIKeyCBDYRMUKGOFIEN-CXUHLZMHSA-N
MW260.30 g/mol
LogP1.05
Rot. Bonds3

About 2-[(E)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylhydrazinylidene)methyl]benzoic acid

2-[(E)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylhydrazinylidene)methyl]benzoic acid (PubChem CID 5468337) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-[(E)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylhydrazinylidene)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylhydrazinylidene)methyl]benzoic acid
PubChem CID5468337
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name2-[(E)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylhydrazinylidene)methyl]benzoic acid
SMILESO=C(O)c1ccccc1/C=N/NC1=NCCCCN1
InChIInChI=1S/C13H16N4O2/c18-12(19)11-6-2-1-5-10(11)9-16-17-13-14-7-3-4-8-15-13/h1-2,5-6,9H,3-4,7-8H2,(H,18,19)(H2,14,15,17)/b16-9+
InChIKeyCBDYRMUKGOFIEN-CXUHLZMHSA-N
XLogP1.05
TPSA86.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(E)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylhydrazinylidene)methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylhydrazinylidene)methyl]benzoic acid?
The IUPAC name of 2-[(E)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylhydrazinylidene)methyl]benzoic acid (CID 5468337) is 2-[(E)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylhydrazinylidene)methyl]benzoic acid.
What is the SMILES notation for 2-[(E)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylhydrazinylidene)methyl]benzoic acid?
The canonical SMILES for 2-[(E)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylhydrazinylidene)methyl]benzoic acid is O=C(O)c1ccccc1/C=N/NC1=NCCCCN1.
What is the InChIKey of 2-[(E)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylhydrazinylidene)methyl]benzoic acid?
The InChIKey is CBDYRMUKGOFIEN-CXUHLZMHSA-N. The full InChI is InChI=1S/C13H16N4O2/c18-12(19)11-6-2-1-5-10(11)9-16-17-13-14-7-3-4-8-15-13/h1-2,5-6,9H,3-4,7-8H2,(H,18,19)(H2,14,15,17)/b16-9+.
What are the key properties of 2-[(E)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylhydrazinylidene)methyl]benzoic acid?
2-[(E)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylhydrazinylidene)methyl]benzoic acid has a molecular weight of 260.30 g/mol, XLogP of 1.05, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylhydrazinylidene)methyl]benzoic acid is sourced from PubChem (CID 5468337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).