methyl 4-acetyl-5-iminohex-2-enoate

C9H13NO3 — CID 56621601

IUPACmethyl 4-acetyl-5-iminohex-2-enoate
SMILES[H]/N=C(\C)C(C=CC(=O)OC)C(C)=O
InChIInChI=1S/C9H13NO3/c1-6(10)8(7(2)11)4-5-9(12)13-3/h4-5,8,10H,1-3H3/b5-4?,10-6+
InChIKeyNGJILKRMDRSPLF-PFQJZCSNSA-N
MW183.21 g/mol
LogP0.96
Rot. Bonds4

About methyl 4-acetyl-5-iminohex-2-enoate

methyl 4-acetyl-5-iminohex-2-enoate (PubChem CID 56621601) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl 4-acetyl-5-iminohex-2-enoate.

Molecular Properties

Compound Namemethyl 4-acetyl-5-iminohex-2-enoate
PubChem CID56621601
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Namemethyl 4-acetyl-5-iminohex-2-enoate
SMILES[H]/N=C(\C)C(C=CC(=O)OC)C(C)=O
InChIInChI=1S/C9H13NO3/c1-6(10)8(7(2)11)4-5-9(12)13-3/h4-5,8,10H,1-3H3/b5-4?,10-6+
InChIKeyNGJILKRMDRSPLF-PFQJZCSNSA-N
XLogP0.96
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-(2-imino-5-oxocyclopentyl)prop-2-enoate
CID 57174115
5-O-ethyl 1-O-methyl 4-ethanimidoylpent-2-enedioate
CID 90903833
Methyl 4-ethanimidoyl-5-oxooct-2-enoate
CID 91448186
Methyl 7-imino-4-methylcyclohepta-1,5-diene-1-carboxylate
CID 123530923
Methyl 4-ethyl-7-imino-5-methoxycyclohepta-1,5-diene-1-carboxylate
CID 123861123
ethyl (2E,4R,5E)-9-imino-7-oxo-4-[(2R)-3-oxobutan-2-yl]deca-2,5-dienoate
CID 173747483
6-O-tert-butyl 1-O-ethyl (4S)-4-ethyl-5-iminohex-2-enedioate
CID 174459237
6-O-tert-butyl 1-O-ethyl 4-ethyl-5-iminohex-2-enedioate
CID 174471902
ethyl (Z)-3-[(1R)-2-imino-3,4-dioxocyclobutyl]prop-2-enoate
CID 7925521
methyl (E,6E)-5-acetyl-6-methoxyiminohept-2-enoate
CID 177525692

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetyl-5-iminohex-2-enoate?
The IUPAC name of methyl 4-acetyl-5-iminohex-2-enoate (CID 56621601) is methyl 4-acetyl-5-iminohex-2-enoate.
What is the SMILES notation for methyl 4-acetyl-5-iminohex-2-enoate?
The canonical SMILES for methyl 4-acetyl-5-iminohex-2-enoate is [H]/N=C(\C)C(C=CC(=O)OC)C(C)=O.
What is the InChIKey of methyl 4-acetyl-5-iminohex-2-enoate?
The InChIKey is NGJILKRMDRSPLF-PFQJZCSNSA-N. The full InChI is InChI=1S/C9H13NO3/c1-6(10)8(7(2)11)4-5-9(12)13-3/h4-5,8,10H,1-3H3/b5-4?,10-6+.
What are the key properties of methyl 4-acetyl-5-iminohex-2-enoate?
methyl 4-acetyl-5-iminohex-2-enoate has a molecular weight of 183.21 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyl-5-iminohex-2-enoate is sourced from PubChem (CID 56621601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).