2-pentyl-1,2-benzoxazine

C13H17NO — CID 66633998

IUPAC2-pentyl-1,2-benzoxazine
SMILESCCCCCN1C=Cc2ccccc2O1
InChIInChI=1S/C13H17NO/c1-2-3-6-10-14-11-9-12-7-4-5-8-13(12)15-14/h4-5,7-9,11H,2-3,6,10H2,1H3
InChIKeyOBHCTNJPDUIKKQ-UHFFFAOYSA-N
MW203.29 g/mol
LogP3.46
Rot. Bonds4

About 2-pentyl-1,2-benzoxazine

2-pentyl-1,2-benzoxazine (PubChem CID 66633998) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is 2-pentyl-1,2-benzoxazine.

Molecular Properties

Compound Name2-pentyl-1,2-benzoxazine
PubChem CID66633998
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name2-pentyl-1,2-benzoxazine
SMILESCCCCCN1C=Cc2ccccc2O1
InChIInChI=1S/C13H17NO/c1-2-3-6-10-14-11-9-12-7-4-5-8-13(12)15-14/h4-5,7-9,11H,2-3,6,10H2,1H3
InChIKeyOBHCTNJPDUIKKQ-UHFFFAOYSA-N
XLogP3.46
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-pentyl-1,2-benzoxazine?
The IUPAC name of 2-pentyl-1,2-benzoxazine (CID 66633998) is 2-pentyl-1,2-benzoxazine.
What is the SMILES notation for 2-pentyl-1,2-benzoxazine?
The canonical SMILES for 2-pentyl-1,2-benzoxazine is CCCCCN1C=Cc2ccccc2O1.
What is the InChIKey of 2-pentyl-1,2-benzoxazine?
The InChIKey is OBHCTNJPDUIKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-2-3-6-10-14-11-9-12-7-4-5-8-13(12)15-14/h4-5,7-9,11H,2-3,6,10H2,1H3.
What are the key properties of 2-pentyl-1,2-benzoxazine?
2-pentyl-1,2-benzoxazine has a molecular weight of 203.29 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-1,2-benzoxazine is sourced from PubChem (CID 66633998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).