(E)-2-(C,N-dimethylcarbonimidoyl)but-2-enoic acid;prop-1-ene

C10H17NO2 — CID 142397521

IUPAC(E)-2-(C,N-dimethylcarbonimidoyl)but-2-enoic acid;prop-1-ene
SMILESC/C=C(C(=O)O)\C(C)=N\C.C=CC
InChIInChI=1S/C7H11NO2.C3H6/c1-4-6(7(9)10)5(2)8-3;1-3-2/h4H,1-3H3,(H,9,10);3H,1H2,2H3/b6-4+,8-5+;
InChIKeyGKCXNEANPLFKNQ-NFDGTPQISA-N
MW183.25 g/mol
LogP2.30
Rot. Bonds2

About (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enoic acid;prop-1-ene

(E)-2-(C,N-dimethylcarbonimidoyl)but-2-enoic acid;prop-1-ene (PubChem CID 142397521) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enoic acid;prop-1-ene.

Molecular Properties

Compound Name(E)-2-(C,N-dimethylcarbonimidoyl)but-2-enoic acid;prop-1-ene
PubChem CID142397521
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name(E)-2-(C,N-dimethylcarbonimidoyl)but-2-enoic acid;prop-1-ene
SMILESC/C=C(C(=O)O)\C(C)=N\C.C=CC
InChIInChI=1S/C7H11NO2.C3H6/c1-4-6(7(9)10)5(2)8-3;1-3-2/h4H,1-3H3,(H,9,10);3H,1H2,2H3/b6-4+,8-5+;
InChIKeyGKCXNEANPLFKNQ-NFDGTPQISA-N
XLogP2.30
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2H-pyrrole-4-carboxylic acid
CID 58158813
(2E)-2-ethylidene-3-iminopent-4-enoic acid
CID 90705792
(Z)-2-methylidene-5-methyliminohex-3-enoic acid
CID 90795161
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
(E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoic acid
CID 123343617
2,6-Dimethyl-2,3-dihydropyridine-5-carboxylic acid
CID 123580410
(E)-2-methyl-3-[[(E)-3-methylpent-3-en-2-ylidene]amino]but-2-enoic acid
CID 126707726
(E)-2-methyl-4-prop-1-en-2-yliminopent-2-enoic acid
CID 132236724

Frequently Asked Questions

What is the IUPAC name of (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enoic acid;prop-1-ene?
The IUPAC name of (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enoic acid;prop-1-ene (CID 142397521) is (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enoic acid;prop-1-ene.
What is the SMILES notation for (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enoic acid;prop-1-ene?
The canonical SMILES for (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enoic acid;prop-1-ene is C/C=C(C(=O)O)\C(C)=N\C.C=CC.
What is the InChIKey of (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enoic acid;prop-1-ene?
The InChIKey is GKCXNEANPLFKNQ-NFDGTPQISA-N. The full InChI is InChI=1S/C7H11NO2.C3H6/c1-4-6(7(9)10)5(2)8-3;1-3-2/h4H,1-3H3,(H,9,10);3H,1H2,2H3/b6-4+,8-5+;.
What are the key properties of (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enoic acid;prop-1-ene?
(E)-2-(C,N-dimethylcarbonimidoyl)but-2-enoic acid;prop-1-ene has a molecular weight of 183.25 g/mol, XLogP of 2.30, 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;prop-1-ene is sourced from PubChem (CID 142397521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).