5,6-dimethyl-3a-nitro-3-phenyl-7,7a-dihydro-4H-1,2-benzoxazole

C15H16N2O3 — CID 15272839

IUPAC5,6-dimethyl-3a-nitro-3-phenyl-7,7a-dihydro-4H-1,2-benzoxazole
SMILESCC1=C(C)CC2([N+](=O)[O-])C(c3ccccc3)=NOC2C1
InChIInChI=1S/C15H16N2O3/c1-10-8-13-15(17(18)19,9-11(10)2)14(16-20-13)12-6-4-3-5-7-12/h3-7,13H,8-9H2,1-2H3
InChIKeyNKGJGJQJBSTMKM-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.94
Rot. Bonds2

About 5,6-dimethyl-3a-nitro-3-phenyl-7,7a-dihydro-4H-1,2-benzoxazole

5,6-dimethyl-3a-nitro-3-phenyl-7,7a-dihydro-4H-1,2-benzoxazole (PubChem CID 15272839) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 5,6-dimethyl-3a-nitro-3-phenyl-7,7a-dihydro-4H-1,2-benzoxazole.

Molecular Properties

Compound Name5,6-dimethyl-3a-nitro-3-phenyl-7,7a-dihydro-4H-1,2-benzoxazole
PubChem CID15272839
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name5,6-dimethyl-3a-nitro-3-phenyl-7,7a-dihydro-4H-1,2-benzoxazole
SMILESCC1=C(C)CC2([N+](=O)[O-])C(c3ccccc3)=NOC2C1
InChIInChI=1S/C15H16N2O3/c1-10-8-13-15(17(18)19,9-11(10)2)14(16-20-13)12-6-4-3-5-7-12/h3-7,13H,8-9H2,1-2H3
InChIKeyNKGJGJQJBSTMKM-UHFFFAOYSA-N
XLogP2.94
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aS,7aS)-3a-methyl-3-phenyl-5,6,7,7a-tetrahydro-1,2-benzoxazol-4-one
CID 100988008
(4S)-5,5-dimethyl-4-nitro-3-phenyl-4H-1,2-oxazole
CID 7348293
5-(nitromethyl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 12606163
(6aR,10aS)-1,8,9-trimethyl-10a-nitro-7,10-dihydro-6aH-tetrazolo[5,1-a]isoquinolin-1-ium
CID 56594702
(4S,5R)-5-methyl-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole
CID 7073343
6-methyl-4-(4-nitrophenyl)-6-phenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene
CID 3427687
(4S,5S)-4-(3-methylphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole
CID 22215581
(4R,5R)-4-(4-methoxyphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole
CID 14638130
(4S,5R)-5-ethyl-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole
CID 7073339
(4,4-dimethyl-3-phenyl-5H-1,2-oxazol-5-yl)methanol
CID 15197117
(5S)-5-[(4-nitrophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole
CID 945601
(5R)-5-[(4-nitrophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole
CID 945600

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3a-nitro-3-phenyl-7,7a-dihydro-4H-1,2-benzoxazole?
The IUPAC name of 5,6-dimethyl-3a-nitro-3-phenyl-7,7a-dihydro-4H-1,2-benzoxazole (CID 15272839) is 5,6-dimethyl-3a-nitro-3-phenyl-7,7a-dihydro-4H-1,2-benzoxazole.
What is the SMILES notation for 5,6-dimethyl-3a-nitro-3-phenyl-7,7a-dihydro-4H-1,2-benzoxazole?
The canonical SMILES for 5,6-dimethyl-3a-nitro-3-phenyl-7,7a-dihydro-4H-1,2-benzoxazole is CC1=C(C)CC2([N+](=O)[O-])C(c3ccccc3)=NOC2C1.
What is the InChIKey of 5,6-dimethyl-3a-nitro-3-phenyl-7,7a-dihydro-4H-1,2-benzoxazole?
The InChIKey is NKGJGJQJBSTMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-10-8-13-15(17(18)19,9-11(10)2)14(16-20-13)12-6-4-3-5-7-12/h3-7,13H,8-9H2,1-2H3.
What are the key properties of 5,6-dimethyl-3a-nitro-3-phenyl-7,7a-dihydro-4H-1,2-benzoxazole?
5,6-dimethyl-3a-nitro-3-phenyl-7,7a-dihydro-4H-1,2-benzoxazole has a molecular weight of 272.30 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3a-nitro-3-phenyl-7,7a-dihydro-4H-1,2-benzoxazole is sourced from PubChem (CID 15272839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).