(E)-4-cyclopropyl-2-ethenyl-4-methyliminobut-2-enoic acid

C10H13NO2 — CID 168930529

IUPAC(E)-4-cyclopropyl-2-ethenyl-4-methyliminobut-2-enoic acid
SMILESC=C/C(=C\C(=N\C)C1CC1)C(=O)O
InChIInChI=1S/C10H13NO2/c1-3-7(10(12)13)6-9(11-2)8-4-5-8/h3,6,8H,1,4-5H2,2H3,(H,12,13)/b7-6+,11-9-
InChIKeyQJNFEIGHOJMSMT-FKTQTOOFSA-N
MW179.22 g/mol
LogP1.66
Rot. Bonds4

About (E)-4-cyclopropyl-2-ethenyl-4-methyliminobut-2-enoic acid

(E)-4-cyclopropyl-2-ethenyl-4-methyliminobut-2-enoic acid (PubChem CID 168930529) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is (E)-4-cyclopropyl-2-ethenyl-4-methyliminobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-cyclopropyl-2-ethenyl-4-methyliminobut-2-enoic acid
PubChem CID168930529
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name(E)-4-cyclopropyl-2-ethenyl-4-methyliminobut-2-enoic acid
SMILESC=C/C(=C\C(=N\C)C1CC1)C(=O)O
InChIInChI=1S/C10H13NO2/c1-3-7(10(12)13)6-9(11-2)8-4-5-8/h3,6,8H,1,4-5H2,2H3,(H,12,13)/b7-6+,11-9-
InChIKeyQJNFEIGHOJMSMT-FKTQTOOFSA-N
XLogP1.66
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.66
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(2,4-dimethyl-3H-pyrrol-5-yl)methylidene]but-3-enoic acid
CID 88914430
(Z)-2-methylidene-5-methyliminohex-3-enoic acid
CID 90795161
2-Methyl-4-methylidene-5-propan-2-yliminohex-2-enoic acid
CID 123269295
3-Methylidene-4-prop-1-en-2-yliminocyclohexa-1,5-diene-1-carboxylic acid
CID 142997460
(4Z)-3-methylimino-4-propylidenecyclohexa-1,5-diene-1-carboxylic acid
CID 144497137
(3Z)-4-methylimino-3-propylidenecyclohexa-1,5-diene-1-carboxylic acid
CID 144497201
3,4-Bis(methylimino)cyclohexa-1,5-diene-1-carboxylic acid
CID 144570174
(E)-2-ethenyl-4-ethyliminopent-2-enoic acid
CID 144975763
(E)-2-ethenyl-4-methyliminopent-2-enoic acid
CID 145592912
3,4-Bis(methylimino)cyclohexa-1,5-diene-1-carboxylic acid;ethane
CID 153553660
(3Z)-4-(2-methylprop-1-enylimino)-3-propylidenecyclohexa-1,5-diene-1-carboxylic acid
CID 155722402
(3Z)-4-[(E)-2,3-dimethylbut-1-enyl]imino-3-ethylidenecyclohexa-1,5-diene-1-carboxylic acid
CID 155722516

Frequently Asked Questions

What is the IUPAC name of (E)-4-cyclopropyl-2-ethenyl-4-methyliminobut-2-enoic acid?
The IUPAC name of (E)-4-cyclopropyl-2-ethenyl-4-methyliminobut-2-enoic acid (CID 168930529) is (E)-4-cyclopropyl-2-ethenyl-4-methyliminobut-2-enoic acid.
What is the SMILES notation for (E)-4-cyclopropyl-2-ethenyl-4-methyliminobut-2-enoic acid?
The canonical SMILES for (E)-4-cyclopropyl-2-ethenyl-4-methyliminobut-2-enoic acid is C=C/C(=C\C(=N\C)C1CC1)C(=O)O.
What is the InChIKey of (E)-4-cyclopropyl-2-ethenyl-4-methyliminobut-2-enoic acid?
The InChIKey is QJNFEIGHOJMSMT-FKTQTOOFSA-N. The full InChI is InChI=1S/C10H13NO2/c1-3-7(10(12)13)6-9(11-2)8-4-5-8/h3,6,8H,1,4-5H2,2H3,(H,12,13)/b7-6+,11-9-.
What are the key properties of (E)-4-cyclopropyl-2-ethenyl-4-methyliminobut-2-enoic acid?
(E)-4-cyclopropyl-2-ethenyl-4-methyliminobut-2-enoic acid has a molecular weight of 179.22 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-cyclopropyl-2-ethenyl-4-methyliminobut-2-enoic acid is sourced from PubChem (CID 168930529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).