[(Z)-butan-2-ylideneamino] benzoate

C11H13NO2 — CID 12869698

IUPAC[(Z)-butan-2-ylideneamino] benzoate
SMILESCC/C(C)=N\OC(=O)c1ccccc1
InChIInChI=1S/C11H13NO2/c1-3-9(2)12-14-11(13)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3/b12-9-
InChIKeySYYPNPCUZBWUKN-XFXZXTDPSA-N
MW191.23 g/mol
LogP2.63
Rot. Bonds3

About [(Z)-butan-2-ylideneamino] benzoate

[(Z)-butan-2-ylideneamino] benzoate (PubChem CID 12869698) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is [(Z)-butan-2-ylideneamino] benzoate.

Molecular Properties

Compound Name[(Z)-butan-2-ylideneamino] benzoate
PubChem CID12869698
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name[(Z)-butan-2-ylideneamino] benzoate
SMILESCC/C(C)=N\OC(=O)c1ccccc1
InChIInChI=1S/C11H13NO2/c1-3-9(2)12-14-11(13)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3/b12-9-
InChIKeySYYPNPCUZBWUKN-XFXZXTDPSA-N
XLogP2.63
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 ≤ 52.63
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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Frequently Asked Questions

What is the IUPAC name of [(Z)-butan-2-ylideneamino] benzoate?
The IUPAC name of [(Z)-butan-2-ylideneamino] benzoate (CID 12869698) is [(Z)-butan-2-ylideneamino] benzoate.
What is the SMILES notation for [(Z)-butan-2-ylideneamino] benzoate?
The canonical SMILES for [(Z)-butan-2-ylideneamino] benzoate is CC/C(C)=N\OC(=O)c1ccccc1.
What is the InChIKey of [(Z)-butan-2-ylideneamino] benzoate?
The InChIKey is SYYPNPCUZBWUKN-XFXZXTDPSA-N. The full InChI is InChI=1S/C11H13NO2/c1-3-9(2)12-14-11(13)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3/b12-9-.
What are the key properties of [(Z)-butan-2-ylideneamino] benzoate?
[(Z)-butan-2-ylideneamino] benzoate has a molecular weight of 191.23 g/mol, XLogP of 2.63, 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] benzoate is sourced from PubChem (CID 12869698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).