2-(4-methoxyphenyl)-6-nitro-1,3-benzoxazole

C14H10N2O4 — CID 887499

IUPAC2-(4-methoxyphenyl)-6-nitro-1,3-benzoxazole
SMILESCOc1ccc(-c2nc3ccc([N+](=O)[O-])cc3o2)cc1
InChIInChI=1S/C14H10N2O4/c1-19-11-5-2-9(3-6-11)14-15-12-7-4-10(16(17)18)8-13(12)20-14/h2-8H,1H3
InChIKeyNIWJRFBOPRCZMD-UHFFFAOYSA-N
MW270.24 g/mol
LogP3.41
Rot. Bonds3

About 2-(4-methoxyphenyl)-6-nitro-1,3-benzoxazole

2-(4-methoxyphenyl)-6-nitro-1,3-benzoxazole (PubChem CID 887499) has the molecular formula C14H10N2O4 and a molecular weight of 270.24 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-6-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-6-nitro-1,3-benzoxazole
PubChem CID887499
Molecular FormulaC14H10N2O4
Molecular Weight270.24 g/mol
Exact Mass270.06
IUPAC Name2-(4-methoxyphenyl)-6-nitro-1,3-benzoxazole
SMILESCOc1ccc(-c2nc3ccc([N+](=O)[O-])cc3o2)cc1
InChIInChI=1S/C14H10N2O4/c1-19-11-5-2-9(3-6-11)14-15-12-7-4-10(16(17)18)8-13(12)20-14/h2-8H,1H3
InChIKeyNIWJRFBOPRCZMD-UHFFFAOYSA-N
XLogP3.41
TPSA78.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-(4-ethylphenyl)-6-nitro-1,3-benzoxazole
CID 25269604
2-[4-(6-nitro-1,3-benzoxazol-2-yl)phenoxy]acetic acid
CID 10245095
2-(3-iodo-4-methylphenyl)-6-nitro-1,3-benzoxazole
CID 91675089
2-(2,3-dimethoxyphenyl)-6-nitro-1,3-benzoxazole
CID 91684001
5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,3-oxazol-4-amine
CID 14269277
2-(4-decoxyphenyl)-5-nitro-1,3-benzoxazole
CID 102132367
[2-(4-methoxyphenyl)-1,3-benzoxazol-6-yl]methanol
CID 15629818
6-nitro-2-(1,3-thiazol-5-yl)-1,3-benzoxazole
CID 71662777
2-[3-(bromomethyl)phenyl]-6-nitro-1,3-benzoxazole
CID 95911820
2-[4-(4-decoxyphenyl)phenyl]-5-nitro-1,3-benzoxazole
CID 102448908
2-(1-ethylpyridin-1-ium-3-yl)-6-nitro-1,3-benzoxazole
CID 100817969
2-hydroxy-1-[2-(4-methoxyphenyl)-1,3-benzoxazol-6-yl]ethanone
CID 149261528

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-6-nitro-1,3-benzoxazole?
The IUPAC name of 2-(4-methoxyphenyl)-6-nitro-1,3-benzoxazole (CID 887499) is 2-(4-methoxyphenyl)-6-nitro-1,3-benzoxazole.
What is the SMILES notation for 2-(4-methoxyphenyl)-6-nitro-1,3-benzoxazole?
The canonical SMILES for 2-(4-methoxyphenyl)-6-nitro-1,3-benzoxazole is COc1ccc(-c2nc3ccc([N+](=O)[O-])cc3o2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-6-nitro-1,3-benzoxazole?
The InChIKey is NIWJRFBOPRCZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4/c1-19-11-5-2-9(3-6-11)14-15-12-7-4-10(16(17)18)8-13(12)20-14/h2-8H,1H3.
What are the key properties of 2-(4-methoxyphenyl)-6-nitro-1,3-benzoxazole?
2-(4-methoxyphenyl)-6-nitro-1,3-benzoxazole has a molecular weight of 270.24 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-6-nitro-1,3-benzoxazole is sourced from PubChem (CID 887499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).