(E)-2-(C,N-dimethylcarbonimidoyl)pent-2-enoic acid

C8H13NO2 — CID 145152798

IUPAC(E)-2-(C,N-dimethylcarbonimidoyl)pent-2-enoic acid
SMILESCC/C=C(C(=O)O)\C(C)=N\C
InChIInChI=1S/C8H13NO2/c1-4-5-7(8(10)11)6(2)9-3/h5H,4H2,1-3H3,(H,10,11)/b7-5+,9-6+
InChIKeyWDRQIJIXHWHEFW-PDTNFJSOSA-N
MW155.20 g/mol
LogP1.50
Rot. Bonds3

About (E)-2-(C,N-dimethylcarbonimidoyl)pent-2-enoic acid

(E)-2-(C,N-dimethylcarbonimidoyl)pent-2-enoic acid (PubChem CID 145152798) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is (E)-2-(C,N-dimethylcarbonimidoyl)pent-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(C,N-dimethylcarbonimidoyl)pent-2-enoic acid
PubChem CID145152798
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name(E)-2-(C,N-dimethylcarbonimidoyl)pent-2-enoic acid
SMILESCC/C=C(C(=O)O)\C(C)=N\C
InChIInChI=1S/C8H13NO2/c1-4-5-7(8(10)11)6(2)9-3/h5H,4H2,1-3H3,(H,10,11)/b7-5+,9-6+
InChIKeyWDRQIJIXHWHEFW-PDTNFJSOSA-N
XLogP1.50
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(2E)-2-ethylidene-5,5,5-trifluoro-3-methyliminopentanoic acid
CID 132226950
(E)-5,5-difluoro-2-methyl-4-methyliminopent-2-enoic acid
CID 155718657
5-methyl-2H-pyrrole-4-carboxylic acid
CID 58158813
2,5-dimethyl-2H-pyrrole-3-carboxylic acid
CID 68765559
4,6-dimethyl-3-oxo-2H-pyridine-5-carboxylic acid
CID 68798846
2,6-dimethyl-3-(oxomethylidene)-2H-pyridine-5-carboxylic acid
CID 87679941
(2E)-2-ethylidene-3-iminopent-4-enoic acid
CID 90705792
2-Ethanimidoylbut-2-enoic acid
CID 90954932
6-methyl-2-oxo-3H-pyridine-5-carboxylic acid
CID 91210006
(2E)-2-ethanimidoylhexa-2,5-dienoic acid
CID 123214329
2-Methyl-4-methylidene-5-propan-2-yliminohex-2-enoic acid
CID 123269295
(Z)-2-ethanimidoylbut-2-enoic acid
CID 123311255

Frequently Asked Questions

What is the IUPAC name of (E)-2-(C,N-dimethylcarbonimidoyl)pent-2-enoic acid?
The IUPAC name of (E)-2-(C,N-dimethylcarbonimidoyl)pent-2-enoic acid (CID 145152798) is (E)-2-(C,N-dimethylcarbonimidoyl)pent-2-enoic acid.
What is the SMILES notation for (E)-2-(C,N-dimethylcarbonimidoyl)pent-2-enoic acid?
The canonical SMILES for (E)-2-(C,N-dimethylcarbonimidoyl)pent-2-enoic acid is CC/C=C(C(=O)O)\C(C)=N\C.
What is the InChIKey of (E)-2-(C,N-dimethylcarbonimidoyl)pent-2-enoic acid?
The InChIKey is WDRQIJIXHWHEFW-PDTNFJSOSA-N. The full InChI is InChI=1S/C8H13NO2/c1-4-5-7(8(10)11)6(2)9-3/h5H,4H2,1-3H3,(H,10,11)/b7-5+,9-6+.
What are the key properties of (E)-2-(C,N-dimethylcarbonimidoyl)pent-2-enoic acid?
(E)-2-(C,N-dimethylcarbonimidoyl)pent-2-enoic acid has a molecular weight of 155.20 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(C,N-dimethylcarbonimidoyl)pent-2-enoic acid is sourced from PubChem (CID 145152798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).