6-chloro-3-phenyl-1,2-benzoxazole;methanamine;prop-1-ene

C17H19ClN2O — CID 174369929

IUPAC6-chloro-3-phenyl-1,2-benzoxazole;methanamine;prop-1-ene
SMILESC=CC.CN.Clc1ccc2c(-c3ccccc3)noc2c1
InChIInChI=1S/C13H8ClNO.C3H6.CH5N/c14-10-6-7-11-12(8-10)16-15-13(11)9-4-2-1-3-5-9;1-3-2;1-2/h1-8H;3H,1H2,2H3;2H2,1H3
InChIKeyUCXQJWAFXPNRIK-UHFFFAOYSA-N
MW302.81 g/mol
LogP4.92
Rot. Bonds1

About 6-chloro-3-phenyl-1,2-benzoxazole;methanamine;prop-1-ene

6-chloro-3-phenyl-1,2-benzoxazole;methanamine;prop-1-ene (PubChem CID 174369929) has the molecular formula C17H19ClN2O and a molecular weight of 302.81 g/mol. Its IUPAC name is 6-chloro-3-phenyl-1,2-benzoxazole;methanamine;prop-1-ene.

Molecular Properties

Compound Name6-chloro-3-phenyl-1,2-benzoxazole;methanamine;prop-1-ene
PubChem CID174369929
Molecular FormulaC17H19ClN2O
Molecular Weight302.81 g/mol
Exact Mass302.12
IUPAC Name6-chloro-3-phenyl-1,2-benzoxazole;methanamine;prop-1-ene
SMILESC=CC.CN.Clc1ccc2c(-c3ccccc3)noc2c1
InChIInChI=1S/C13H8ClNO.C3H6.CH5N/c14-10-6-7-11-12(8-10)16-15-13(11)9-4-2-1-3-5-9;1-3-2;1-2/h1-8H;3H,1H2,2H3;2H2,1H3
InChIKeyUCXQJWAFXPNRIK-UHFFFAOYSA-N
XLogP4.92
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-phenyl-1,2-benzoxazole;methanamine;prop-1-ene?
The IUPAC name of 6-chloro-3-phenyl-1,2-benzoxazole;methanamine;prop-1-ene (CID 174369929) is 6-chloro-3-phenyl-1,2-benzoxazole;methanamine;prop-1-ene.
What is the SMILES notation for 6-chloro-3-phenyl-1,2-benzoxazole;methanamine;prop-1-ene?
The canonical SMILES for 6-chloro-3-phenyl-1,2-benzoxazole;methanamine;prop-1-ene is C=CC.CN.Clc1ccc2c(-c3ccccc3)noc2c1.
What is the InChIKey of 6-chloro-3-phenyl-1,2-benzoxazole;methanamine;prop-1-ene?
The InChIKey is UCXQJWAFXPNRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO.C3H6.CH5N/c14-10-6-7-11-12(8-10)16-15-13(11)9-4-2-1-3-5-9;1-3-2;1-2/h1-8H;3H,1H2,2H3;2H2,1H3.
What are the key properties of 6-chloro-3-phenyl-1,2-benzoxazole;methanamine;prop-1-ene?
6-chloro-3-phenyl-1,2-benzoxazole;methanamine;prop-1-ene has a molecular weight of 302.81 g/mol, XLogP of 4.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-phenyl-1,2-benzoxazole;methanamine;prop-1-ene is sourced from PubChem (CID 174369929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).