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

C7H11NO2 — CID 142397522

IUPAC(E)-2-(C,N-dimethylcarbonimidoyl)but-2-enoic acid
SMILESC/C=C(C(=O)O)\C(C)=N\C
InChIInChI=1S/C7H11NO2/c1-4-6(7(9)10)5(2)8-3/h4H,1-3H3,(H,9,10)/b6-4+,8-5+
InChIKeyCFUVCZMRSFWWJV-HLQBBKRNSA-N
MW141.17 g/mol
LogP1.11
Rot. Bonds2

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

(E)-2-(C,N-dimethylcarbonimidoyl)but-2-enoic acid (PubChem CID 142397522) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(C,N-dimethylcarbonimidoyl)but-2-enoic acid
PubChem CID142397522
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name(E)-2-(C,N-dimethylcarbonimidoyl)but-2-enoic acid
SMILESC/C=C(C(=O)O)\C(C)=N\C
InChIInChI=1S/C7H11NO2/c1-4-6(7(9)10)5(2)8-3/h4H,1-3H3,(H,9,10)/b6-4+,8-5+
InChIKeyCFUVCZMRSFWWJV-HLQBBKRNSA-N
XLogP1.11
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.11
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
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
(Z)-2-ethanimidoylbut-2-enoic acid
CID 123311255
(E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoic acid
CID 123343617
(2E)-2-ethylidene-3-iminopentanoic acid
CID 123503277

Frequently Asked Questions

What is the IUPAC name of (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enoic acid?
The IUPAC name of (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enoic acid (CID 142397522) is (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enoic acid.
What is the SMILES notation for (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enoic acid?
The canonical SMILES for (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enoic acid is C/C=C(C(=O)O)\C(C)=N\C.
What is the InChIKey of (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enoic acid?
The InChIKey is CFUVCZMRSFWWJV-HLQBBKRNSA-N. The full InChI is InChI=1S/C7H11NO2/c1-4-6(7(9)10)5(2)8-3/h4H,1-3H3,(H,9,10)/b6-4+,8-5+.
What are the key properties of (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enoic acid?
(E)-2-(C,N-dimethylcarbonimidoyl)but-2-enoic acid has a molecular weight of 141.17 g/mol, XLogP of 1.11, 2 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)but-2-enoic acid is sourced from PubChem (CID 142397522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).