1-(6-nitro-1,3-benzoxazol-2-yl)-6-phenylhexan-1-one

C19H18N2O4 — CID 127035005

IUPAC1-(6-nitro-1,3-benzoxazol-2-yl)-6-phenylhexan-1-one
SMILESO=C(CCCCCc1ccccc1)c1nc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C19H18N2O4/c22-17(10-6-2-5-9-14-7-3-1-4-8-14)19-20-16-12-11-15(21(23)24)13-18(16)25-19/h1,3-4,7-8,11-13H,2,5-6,9-10H2
InChIKeyMBCPYEGBZWHGIC-UHFFFAOYSA-N
MW338.36 g/mol
LogP4.72
Rot. Bonds8

About 1-(6-nitro-1,3-benzoxazol-2-yl)-6-phenylhexan-1-one

1-(6-nitro-1,3-benzoxazol-2-yl)-6-phenylhexan-1-one (PubChem CID 127035005) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 1-(6-nitro-1,3-benzoxazol-2-yl)-6-phenylhexan-1-one.

Molecular Properties

Compound Name1-(6-nitro-1,3-benzoxazol-2-yl)-6-phenylhexan-1-one
PubChem CID127035005
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name1-(6-nitro-1,3-benzoxazol-2-yl)-6-phenylhexan-1-one
SMILESO=C(CCCCCc1ccccc1)c1nc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C19H18N2O4/c22-17(10-6-2-5-9-14-7-3-1-4-8-14)19-20-16-12-11-15(21(23)24)13-18(16)25-19/h1,3-4,7-8,11-13H,2,5-6,9-10H2
InChIKeyMBCPYEGBZWHGIC-UHFFFAOYSA-N
XLogP4.72
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 1-(6-nitro-1,3-benzoxazol-2-yl)-6-phenylhexan-1-one?
The IUPAC name of 1-(6-nitro-1,3-benzoxazol-2-yl)-6-phenylhexan-1-one (CID 127035005) is 1-(6-nitro-1,3-benzoxazol-2-yl)-6-phenylhexan-1-one.
What is the SMILES notation for 1-(6-nitro-1,3-benzoxazol-2-yl)-6-phenylhexan-1-one?
The canonical SMILES for 1-(6-nitro-1,3-benzoxazol-2-yl)-6-phenylhexan-1-one is O=C(CCCCCc1ccccc1)c1nc2ccc([N+](=O)[O-])cc2o1.
What is the InChIKey of 1-(6-nitro-1,3-benzoxazol-2-yl)-6-phenylhexan-1-one?
The InChIKey is MBCPYEGBZWHGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c22-17(10-6-2-5-9-14-7-3-1-4-8-14)19-20-16-12-11-15(21(23)24)13-18(16)25-19/h1,3-4,7-8,11-13H,2,5-6,9-10H2.
What are the key properties of 1-(6-nitro-1,3-benzoxazol-2-yl)-6-phenylhexan-1-one?
1-(6-nitro-1,3-benzoxazol-2-yl)-6-phenylhexan-1-one has a molecular weight of 338.36 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-nitro-1,3-benzoxazol-2-yl)-6-phenylhexan-1-one is sourced from PubChem (CID 127035005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).