(E)-3-amino-4-chloro-6-methoxy-2-oxohept-3-enoic acid

C8H12ClNO4 — CID 155038425

IUPAC(E)-3-amino-4-chloro-6-methoxy-2-oxohept-3-enoic acid
SMILESCOC(C)C/C(Cl)=C(\N)C(=O)C(=O)O
InChIInChI=1S/C8H12ClNO4/c1-4(14-2)3-5(9)6(10)7(11)8(12)13/h4H,3,10H2,1-2H3,(H,12,13)/b6-5+
InChIKeyVSVHNJJFSALYIZ-AATRIKPKSA-N
MW221.64 g/mol
LogP0.47
Rot. Bonds5

About (E)-3-amino-4-chloro-6-methoxy-2-oxohept-3-enoic acid

(E)-3-amino-4-chloro-6-methoxy-2-oxohept-3-enoic acid (PubChem CID 155038425) has the molecular formula C8H12ClNO4 and a molecular weight of 221.64 g/mol. Its IUPAC name is (E)-3-amino-4-chloro-6-methoxy-2-oxohept-3-enoic acid.

Molecular Properties

Compound Name(E)-3-amino-4-chloro-6-methoxy-2-oxohept-3-enoic acid
PubChem CID155038425
Molecular FormulaC8H12ClNO4
Molecular Weight221.64 g/mol
Exact Mass221.05
IUPAC Name(E)-3-amino-4-chloro-6-methoxy-2-oxohept-3-enoic acid
SMILESCOC(C)C/C(Cl)=C(\N)C(=O)C(=O)O
InChIInChI=1S/C8H12ClNO4/c1-4(14-2)3-5(9)6(10)7(11)8(12)13/h4H,3,10H2,1-2H3,(H,12,13)/b6-5+
InChIKeyVSVHNJJFSALYIZ-AATRIKPKSA-N
XLogP0.47
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.64
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-amino-4-chloro-6-methoxy-2-oxohept-3-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 (E)-3-amino-4-chloro-6-methoxy-2-oxohept-3-enoic acid?
The IUPAC name of (E)-3-amino-4-chloro-6-methoxy-2-oxohept-3-enoic acid (CID 155038425) is (E)-3-amino-4-chloro-6-methoxy-2-oxohept-3-enoic acid.
What is the SMILES notation for (E)-3-amino-4-chloro-6-methoxy-2-oxohept-3-enoic acid?
The canonical SMILES for (E)-3-amino-4-chloro-6-methoxy-2-oxohept-3-enoic acid is COC(C)C/C(Cl)=C(\N)C(=O)C(=O)O.
What is the InChIKey of (E)-3-amino-4-chloro-6-methoxy-2-oxohept-3-enoic acid?
The InChIKey is VSVHNJJFSALYIZ-AATRIKPKSA-N. The full InChI is InChI=1S/C8H12ClNO4/c1-4(14-2)3-5(9)6(10)7(11)8(12)13/h4H,3,10H2,1-2H3,(H,12,13)/b6-5+.
What are the key properties of (E)-3-amino-4-chloro-6-methoxy-2-oxohept-3-enoic acid?
(E)-3-amino-4-chloro-6-methoxy-2-oxohept-3-enoic acid has a molecular weight of 221.64 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-4-chloro-6-methoxy-2-oxohept-3-enoic acid is sourced from PubChem (CID 155038425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).