methyl 2-(C,N-dimethylcarbonimidoyl)penta-2,4-dienoate

C9H13NO2 — CID 123289253

IUPACmethyl 2-(C,N-dimethylcarbonimidoyl)penta-2,4-dienoate
SMILESC=CC=C(C(=O)OC)/C(C)=N/C
InChIInChI=1S/C9H13NO2/c1-5-6-8(7(2)10-3)9(11)12-4/h5-6H,1H2,2-4H3/b8-6?,10-7+
InChIKeyRIZGDIIJYWWUGR-UROOIGCASA-N
MW167.21 g/mol
LogP1.36
Rot. Bonds3

About methyl 2-(C,N-dimethylcarbonimidoyl)penta-2,4-dienoate

methyl 2-(C,N-dimethylcarbonimidoyl)penta-2,4-dienoate (PubChem CID 123289253) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is methyl 2-(C,N-dimethylcarbonimidoyl)penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl 2-(C,N-dimethylcarbonimidoyl)penta-2,4-dienoate
PubChem CID123289253
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Namemethyl 2-(C,N-dimethylcarbonimidoyl)penta-2,4-dienoate
SMILESC=CC=C(C(=O)OC)/C(C)=N/C
InChIInChI=1S/C9H13NO2/c1-5-6-8(7(2)10-3)9(11)12-4/h5-6H,1H2,2-4H3/b8-6?,10-7+
InChIKeyRIZGDIIJYWWUGR-UROOIGCASA-N
XLogP1.36
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 2-(C,N-dimethylcarbonimidoyl)penta-2,4-dienoate with MolForge

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

Launch Full Analysis

Related Compounds

Methyl 6-methyl-2,3-dihydropyridine-4-carboxylate
CID 59918596
Methyl 4-(3-methoxy-3-oxopropyl)iminocyclohexa-1,5-diene-1-carboxylate
CID 67807430
Methyl 4-(chloromethylimino)cyclohexa-1,5-diene-1-carboxylate;hydrochloride
CID 70456484
Prop-2-enyl 4-methyliminocyclohexa-1,5-diene-1-carboxylate
CID 70456587
Methyl 4-(methyliminomethyl)hexa-2,4-dienoate
CID 123351285
dimethyl 2-(C,N-dimethylcarbonimidoyl)pent-2-enedioate
CID 123466592
Methyl 2,3-dihydroquinoxaline-6-carboxylate
CID 123899149
methyl (E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoate
CID 123923233
methyl (Z,2E)-2-(2-ethyliminoethylidene)pent-3-enoate
CID 124133394
methyl (Z,2E)-2-(2-methyliminoethylidene)pent-3-enoate
CID 124133595
Methyl 6-ethenyl-2,3-dihydropyridine-4-carboxylate
CID 129046104
methyl (2E,5Z)-4-methyliminoocta-2,5,7-trienoate
CID 139351678

Frequently Asked Questions

What is the IUPAC name of methyl 2-(C,N-dimethylcarbonimidoyl)penta-2,4-dienoate?
The IUPAC name of methyl 2-(C,N-dimethylcarbonimidoyl)penta-2,4-dienoate (CID 123289253) is methyl 2-(C,N-dimethylcarbonimidoyl)penta-2,4-dienoate.
What is the SMILES notation for methyl 2-(C,N-dimethylcarbonimidoyl)penta-2,4-dienoate?
The canonical SMILES for methyl 2-(C,N-dimethylcarbonimidoyl)penta-2,4-dienoate is C=CC=C(C(=O)OC)/C(C)=N/C.
What is the InChIKey of methyl 2-(C,N-dimethylcarbonimidoyl)penta-2,4-dienoate?
The InChIKey is RIZGDIIJYWWUGR-UROOIGCASA-N. The full InChI is InChI=1S/C9H13NO2/c1-5-6-8(7(2)10-3)9(11)12-4/h5-6H,1H2,2-4H3/b8-6?,10-7+.
What are the key properties of methyl 2-(C,N-dimethylcarbonimidoyl)penta-2,4-dienoate?
methyl 2-(C,N-dimethylcarbonimidoyl)penta-2,4-dienoate has a molecular weight of 167.21 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(C,N-dimethylcarbonimidoyl)penta-2,4-dienoate is sourced from PubChem (CID 123289253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).