pentyl benzenecarboximidate

C12H17NO — CID 162405305

IUPACpentyl benzenecarboximidate
SMILES[H]/N=C(\OCCCCC)c1ccccc1
InChIInChI=1S/C12H17NO/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9,13H,2-3,7,10H2,1H3/b13-12-
InChIKeyYYSJOBYFPWRLQH-SEYXRHQNSA-N
MW191.27 g/mol
LogP3.22
Rot. Bonds5

About pentyl benzenecarboximidate

pentyl benzenecarboximidate (PubChem CID 162405305) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is pentyl benzenecarboximidate.

Molecular Properties

Compound Namepentyl benzenecarboximidate
PubChem CID162405305
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Namepentyl benzenecarboximidate
SMILES[H]/N=C(\OCCCCC)c1ccccc1
InChIInChI=1S/C12H17NO/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9,13H,2-3,7,10H2,1H3/b13-12-
InChIKeyYYSJOBYFPWRLQH-SEYXRHQNSA-N
XLogP3.22
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentyl benzenecarboximidate?
The IUPAC name of pentyl benzenecarboximidate (CID 162405305) is pentyl benzenecarboximidate.
What is the SMILES notation for pentyl benzenecarboximidate?
The canonical SMILES for pentyl benzenecarboximidate is [H]/N=C(\OCCCCC)c1ccccc1.
What is the InChIKey of pentyl benzenecarboximidate?
The InChIKey is YYSJOBYFPWRLQH-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H17NO/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9,13H,2-3,7,10H2,1H3/b13-12-.
What are the key properties of pentyl benzenecarboximidate?
pentyl benzenecarboximidate has a molecular weight of 191.27 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl benzenecarboximidate is sourced from PubChem (CID 162405305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).