4-(1,4-diazepan-1-yl)-4-oxobut-2-enoic acid

C9H14N2O3 — CID 61405567

IUPAC4-(1,4-diazepan-1-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)N1CCCNCC1
InChIInChI=1S/C9H14N2O3/c12-8(2-3-9(13)14)11-6-1-4-10-5-7-11/h2-3,10H,1,4-7H2,(H,13,14)
InChIKeyCZTPHALBDIGAIA-UHFFFAOYSA-N
MW198.22 g/mol
LogP-0.55
Rot. Bonds2

About 4-(1,4-diazepan-1-yl)-4-oxobut-2-enoic acid

4-(1,4-diazepan-1-yl)-4-oxobut-2-enoic acid (PubChem CID 61405567) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 4-(1,4-diazepan-1-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(1,4-diazepan-1-yl)-4-oxobut-2-enoic acid
PubChem CID61405567
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name4-(1,4-diazepan-1-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)N1CCCNCC1
InChIInChI=1S/C9H14N2O3/c12-8(2-3-9(13)14)11-6-1-4-10-5-7-11/h2-3,10H,1,4-7H2,(H,13,14)
InChIKeyCZTPHALBDIGAIA-UHFFFAOYSA-N
XLogP-0.55
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(1,4-diazepan-1-yl)-4-oxobut-2-enoic 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 4-(1,4-diazepan-1-yl)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(1,4-diazepan-1-yl)-4-oxobut-2-enoic acid (CID 61405567) is 4-(1,4-diazepan-1-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(1,4-diazepan-1-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(1,4-diazepan-1-yl)-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)N1CCCNCC1.
What is the InChIKey of 4-(1,4-diazepan-1-yl)-4-oxobut-2-enoic acid?
The InChIKey is CZTPHALBDIGAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c12-8(2-3-9(13)14)11-6-1-4-10-5-7-11/h2-3,10H,1,4-7H2,(H,13,14).
What are the key properties of 4-(1,4-diazepan-1-yl)-4-oxobut-2-enoic acid?
4-(1,4-diazepan-1-yl)-4-oxobut-2-enoic acid has a molecular weight of 198.22 g/mol, XLogP of -0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazepan-1-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 61405567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).