prop-2-enyl 4-methyliminocyclohexa-1,5-diene-1-carboxylate

C11H13NO2 — CID 70456587

IUPACprop-2-enyl 4-methyliminocyclohexa-1,5-diene-1-carboxylate
SMILESC=CCOC(=O)C1=CC/C(=N\C)C=C1
InChIInChI=1S/C11H13NO2/c1-3-8-14-11(13)9-4-6-10(12-2)7-5-9/h3-6H,1,7-8H2,2H3/b12-10-
InChIKeySPFBKAMFOLSUFU-BENRWUELSA-N
MW191.23 g/mol
LogP1.67
Rot. Bonds3

About prop-2-enyl 4-methyliminocyclohexa-1,5-diene-1-carboxylate

prop-2-enyl 4-methyliminocyclohexa-1,5-diene-1-carboxylate (PubChem CID 70456587) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is prop-2-enyl 4-methyliminocyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-methyliminocyclohexa-1,5-diene-1-carboxylate
PubChem CID70456587
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Nameprop-2-enyl 4-methyliminocyclohexa-1,5-diene-1-carboxylate
SMILESC=CCOC(=O)C1=CC/C(=N\C)C=C1
InChIInChI=1S/C11H13NO2/c1-3-8-14-11(13)9-4-6-10(12-2)7-5-9/h3-6H,1,7-8H2,2H3/b12-10-
InChIKeySPFBKAMFOLSUFU-BENRWUELSA-N
XLogP1.67
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(prop-2-enyl) benzene-1,2-dicarboxylate
CID 8560
prop-2-enyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate
CID 3038720
prop-2-enyl 2-amino-4,5-dimethoxybenzoate
CID 19432548
prop-2-enyl 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate
CID 47110644
prop-2-enyl 2,4,6-trimethylbenzoate
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prop-2-enyl 2-(2,5-dioxopyrrol-1-yl)-2-oxoacetate
CID 139567764
bis(prop-2-enyl) benzene-1,2-dicarboxylate;hydron
CID 174523101
prop-2-enyl 4-(4-prop-2-enoxycarbonylbenzoyl)benzoate
CID 118619511
prop-2-enyl 2-acetyl-4-aminobenzoate
CID 70486883
prop-2-enyl 3,5-dimethoxy-4-prop-2-enoxybenzoate
CID 53231025
prop-2-enyl 2-aminopropanoate
CID 91515395
bis(prop-2-enyl) benzene-1,2-dicarboxylate;1,2,3-tri(propan-2-yl)benzene
CID 66794304

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-methyliminocyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of prop-2-enyl 4-methyliminocyclohexa-1,5-diene-1-carboxylate (CID 70456587) is prop-2-enyl 4-methyliminocyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for prop-2-enyl 4-methyliminocyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for prop-2-enyl 4-methyliminocyclohexa-1,5-diene-1-carboxylate is C=CCOC(=O)C1=CC/C(=N\C)C=C1.
What is the InChIKey of prop-2-enyl 4-methyliminocyclohexa-1,5-diene-1-carboxylate?
The InChIKey is SPFBKAMFOLSUFU-BENRWUELSA-N. The full InChI is InChI=1S/C11H13NO2/c1-3-8-14-11(13)9-4-6-10(12-2)7-5-9/h3-6H,1,7-8H2,2H3/b12-10-.
What are the key properties of prop-2-enyl 4-methyliminocyclohexa-1,5-diene-1-carboxylate?
prop-2-enyl 4-methyliminocyclohexa-1,5-diene-1-carboxylate has a molecular weight of 191.23 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-methyliminocyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 70456587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).