[(Z)-butan-2-ylideneamino] cyclohexa-1,5-diene-1-carboxylate

C11H15NO2 — CID 143968399

IUPAC[(Z)-butan-2-ylideneamino] cyclohexa-1,5-diene-1-carboxylate
SMILESCC/C(C)=N\OC(=O)C1=CCCC=C1
InChIInChI=1S/C11H15NO2/c1-3-9(2)12-14-11(13)10-7-5-4-6-8-10/h5,7-8H,3-4,6H2,1-2H3/b12-9-
InChIKeyVHKVIWXGOGXKFE-XFXZXTDPSA-N
MW193.25 g/mol
LogP2.59
Rot. Bonds3

About [(Z)-butan-2-ylideneamino] cyclohexa-1,5-diene-1-carboxylate

[(Z)-butan-2-ylideneamino] cyclohexa-1,5-diene-1-carboxylate (PubChem CID 143968399) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is [(Z)-butan-2-ylideneamino] cyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Name[(Z)-butan-2-ylideneamino] cyclohexa-1,5-diene-1-carboxylate
PubChem CID143968399
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name[(Z)-butan-2-ylideneamino] cyclohexa-1,5-diene-1-carboxylate
SMILESCC/C(C)=N\OC(=O)C1=CCCC=C1
InChIInChI=1S/C11H15NO2/c1-3-9(2)12-14-11(13)10-7-5-4-6-8-10/h5,7-8H,3-4,6H2,1-2H3/b12-9-
InChIKeyVHKVIWXGOGXKFE-XFXZXTDPSA-N
XLogP2.59
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-Cyclohexa-2,5-dien-1-ylidene-3-methyl-1,2-oxazol-5-one
CID 23534333
(E)-3-[(5E)-5-hydroxyiminocyclohexen-1-yl]prop-2-enoic acid
CID 44224959
Methyl 4-aminooxyiminocyclohexa-1,5-diene-1-carboxylate
CID 53918569
Methyl 4-hydroxyiminocyclohexa-1,5-diene-1-carboxylate
CID 87356054
[(E)-[2-methyl-4-oxo-5-[(E)-prop-1-enyl]cyclohexa-2,5-dien-1-ylidene]amino] acetate
CID 87607596
4-Hydroxyiminocyclohexa-1,5-diene-1-carboxylic acid
CID 88919682
(E)-3-[(5Z)-5-hydroxyiminocyclohexen-1-yl]prop-2-enoic acid
CID 89090066
[(E)-(1-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-ylidene)amino] cyclohexa-1,5-diene-1-carboxylate
CID 89278856
[(Z)-3-methylbutan-2-ylideneamino] (Z)-2-methylidenepent-3-enoate
CID 122677965
(Propan-2-ylideneamino) cyclohexa-1,3-diene-1-carboxylate
CID 134267854
Methyl 4-hydroxyimino-2-methylcyclohexa-1,5-diene-1-carboxylate
CID 140358190
4-Hydroxyimino-2-methylcyclohexa-1,5-diene-1-carboxylic acid
CID 142679248

Frequently Asked Questions

What is the IUPAC name of [(Z)-butan-2-ylideneamino] cyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of [(Z)-butan-2-ylideneamino] cyclohexa-1,5-diene-1-carboxylate (CID 143968399) is [(Z)-butan-2-ylideneamino] cyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for [(Z)-butan-2-ylideneamino] cyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for [(Z)-butan-2-ylideneamino] cyclohexa-1,5-diene-1-carboxylate is CC/C(C)=N\OC(=O)C1=CCCC=C1.
What is the InChIKey of [(Z)-butan-2-ylideneamino] cyclohexa-1,5-diene-1-carboxylate?
The InChIKey is VHKVIWXGOGXKFE-XFXZXTDPSA-N. The full InChI is InChI=1S/C11H15NO2/c1-3-9(2)12-14-11(13)10-7-5-4-6-8-10/h5,7-8H,3-4,6H2,1-2H3/b12-9-.
What are the key properties of [(Z)-butan-2-ylideneamino] cyclohexa-1,5-diene-1-carboxylate?
[(Z)-butan-2-ylideneamino] cyclohexa-1,5-diene-1-carboxylate has a molecular weight of 193.25 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-butan-2-ylideneamino] cyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 143968399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).