2-(2-nitro-6-propan-2-ylphenyl)-1,3-benzoxazole

C16H14N2O3 — CID 132594561

IUPAC2-(2-nitro-6-propan-2-ylphenyl)-1,3-benzoxazole
SMILESCC(C)c1cccc([N+](=O)[O-])c1-c1nc2ccccc2o1
InChIInChI=1S/C16H14N2O3/c1-10(2)11-6-5-8-13(18(19)20)15(11)16-17-12-7-3-4-9-14(12)21-16/h3-10H,1-2H3
InChIKeyANAGVIRLPWTPAO-UHFFFAOYSA-N
MW282.30 g/mol
LogP4.53
Rot. Bonds3

About 2-(2-nitro-6-propan-2-ylphenyl)-1,3-benzoxazole

2-(2-nitro-6-propan-2-ylphenyl)-1,3-benzoxazole (PubChem CID 132594561) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-(2-nitro-6-propan-2-ylphenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(2-nitro-6-propan-2-ylphenyl)-1,3-benzoxazole
PubChem CID132594561
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name2-(2-nitro-6-propan-2-ylphenyl)-1,3-benzoxazole
SMILESCC(C)c1cccc([N+](=O)[O-])c1-c1nc2ccccc2o1
InChIInChI=1S/C16H14N2O3/c1-10(2)11-6-5-8-13(18(19)20)15(11)16-17-12-7-3-4-9-14(12)21-16/h3-10H,1-2H3
InChIKeyANAGVIRLPWTPAO-UHFFFAOYSA-N
XLogP4.53
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitro-2-(2-propan-2-ylphenyl)phenol
CID 150628369
1,2-dinitro-3-propan-2-ylbenzene
CID 14670542
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methyl-3-nitrobenzamide
CID 2281557
2-(2-chloro-4-fluoro-5-nitrophenyl)-1,3-benzoxazole
CID 67498796
2-fluoro-1-nitro-3-propan-2-ylbenzene
CID 59860466
[2-(1,3-benzoxazol-2-yl)phenyl] 2-nitrobenzoate
CID 101207304
1-nitrophenoxazin-3-one
CID 56623997
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 1068351
2-[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]-1,3-benzoxazole
CID 651855
N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 23937936
2-nitro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 1326830
2-(10-methylphenanthren-9-yl)-1,3-benzoxazole
CID 145303494

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitro-6-propan-2-ylphenyl)-1,3-benzoxazole?
The IUPAC name of 2-(2-nitro-6-propan-2-ylphenyl)-1,3-benzoxazole (CID 132594561) is 2-(2-nitro-6-propan-2-ylphenyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(2-nitro-6-propan-2-ylphenyl)-1,3-benzoxazole?
The canonical SMILES for 2-(2-nitro-6-propan-2-ylphenyl)-1,3-benzoxazole is CC(C)c1cccc([N+](=O)[O-])c1-c1nc2ccccc2o1.
What is the InChIKey of 2-(2-nitro-6-propan-2-ylphenyl)-1,3-benzoxazole?
The InChIKey is ANAGVIRLPWTPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-10(2)11-6-5-8-13(18(19)20)15(11)16-17-12-7-3-4-9-14(12)21-16/h3-10H,1-2H3.
What are the key properties of 2-(2-nitro-6-propan-2-ylphenyl)-1,3-benzoxazole?
2-(2-nitro-6-propan-2-ylphenyl)-1,3-benzoxazole has a molecular weight of 282.30 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitro-6-propan-2-ylphenyl)-1,3-benzoxazole is sourced from PubChem (CID 132594561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).