3-(3-nitro-4-phenylmethoxyphenyl)-1,2-oxazol-5-amine

C16H13N3O4 — CID 3806355

IUPAC3-(3-nitro-4-phenylmethoxyphenyl)-1,2-oxazol-5-amine
SMILESNc1cc(-c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)no1
InChIInChI=1S/C16H13N3O4/c17-16-9-13(18-23-16)12-6-7-15(14(8-12)19(20)21)22-10-11-4-2-1-3-5-11/h1-9H,10,17H2
InChIKeySOYBCXOZRKASTH-UHFFFAOYSA-N
MW311.30 g/mol
LogP3.41
Rot. Bonds5

About 3-(3-nitro-4-phenylmethoxyphenyl)-1,2-oxazol-5-amine

3-(3-nitro-4-phenylmethoxyphenyl)-1,2-oxazol-5-amine (PubChem CID 3806355) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 3-(3-nitro-4-phenylmethoxyphenyl)-1,2-oxazol-5-amine.

Molecular Properties

Compound Name3-(3-nitro-4-phenylmethoxyphenyl)-1,2-oxazol-5-amine
PubChem CID3806355
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name3-(3-nitro-4-phenylmethoxyphenyl)-1,2-oxazol-5-amine
SMILESNc1cc(-c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)no1
InChIInChI=1S/C16H13N3O4/c17-16-9-13(18-23-16)12-6-7-15(14(8-12)19(20)21)22-10-11-4-2-1-3-5-11/h1-9H,10,17H2
InChIKeySOYBCXOZRKASTH-UHFFFAOYSA-N
XLogP3.41
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-chloro-4-phenylmethoxyphenyl)-1,2-oxazol-5-amine
CID 3829147
3-(3-methoxy-4-phenylmethoxyphenyl)-1,2-oxazol-5-amine
CID 3696985
4-(3-nitro-4-phenylmethoxyphenyl)pyridine;2-phenylmethoxy-5-pyridin-4-ylaniline
CID 161198066
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
3-nitro-4-phenylmethoxybenzenediazonium
CID 46187995
2,4-diamino-6-(3-nitro-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile
CID 169398595
4-chloro-2-nitro-1-phenylmethoxybenzene;5-chloro-2-phenylmethoxyaniline
CID 157392009
3-(4-nitrophenyl)-5-(2-phenylmethoxyphenyl)-1,2-oxazole
CID 2817496
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
3-[2,4-bis(phenylmethoxy)phenyl]-1,2-oxazol-5-amine
CID 3332846
2-amino-4-(3-nitro-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407588

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitro-4-phenylmethoxyphenyl)-1,2-oxazol-5-amine?
The IUPAC name of 3-(3-nitro-4-phenylmethoxyphenyl)-1,2-oxazol-5-amine (CID 3806355) is 3-(3-nitro-4-phenylmethoxyphenyl)-1,2-oxazol-5-amine.
What is the SMILES notation for 3-(3-nitro-4-phenylmethoxyphenyl)-1,2-oxazol-5-amine?
The canonical SMILES for 3-(3-nitro-4-phenylmethoxyphenyl)-1,2-oxazol-5-amine is Nc1cc(-c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)no1.
What is the InChIKey of 3-(3-nitro-4-phenylmethoxyphenyl)-1,2-oxazol-5-amine?
The InChIKey is SOYBCXOZRKASTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c17-16-9-13(18-23-16)12-6-7-15(14(8-12)19(20)21)22-10-11-4-2-1-3-5-11/h1-9H,10,17H2.
What are the key properties of 3-(3-nitro-4-phenylmethoxyphenyl)-1,2-oxazol-5-amine?
3-(3-nitro-4-phenylmethoxyphenyl)-1,2-oxazol-5-amine has a molecular weight of 311.30 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitro-4-phenylmethoxyphenyl)-1,2-oxazol-5-amine is sourced from PubChem (CID 3806355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).