5-chloro-6-methyl-3-[(4-nitrophenyl)methyl]-1,4-oxazin-2-one

C12H9ClN2O4 — CID 58112575

IUPAC5-chloro-6-methyl-3-[(4-nitrophenyl)methyl]-1,4-oxazin-2-one
SMILESCc1oc(=O)c(Cc2ccc([N+](=O)[O-])cc2)nc1Cl
InChIInChI=1S/C12H9ClN2O4/c1-7-11(13)14-10(12(16)19-7)6-8-2-4-9(5-3-8)15(17)18/h2-5H,6H2,1H3
InChIKeyQRLYGCLCJWHHIR-UHFFFAOYSA-N
MW280.67 g/mol
LogP2.50
Rot. Bonds3

About 5-chloro-6-methyl-3-[(4-nitrophenyl)methyl]-1,4-oxazin-2-one

5-chloro-6-methyl-3-[(4-nitrophenyl)methyl]-1,4-oxazin-2-one (PubChem CID 58112575) has the molecular formula C12H9ClN2O4 and a molecular weight of 280.67 g/mol. Its IUPAC name is 5-chloro-6-methyl-3-[(4-nitrophenyl)methyl]-1,4-oxazin-2-one.

Molecular Properties

Compound Name5-chloro-6-methyl-3-[(4-nitrophenyl)methyl]-1,4-oxazin-2-one
PubChem CID58112575
Molecular FormulaC12H9ClN2O4
Molecular Weight280.67 g/mol
Exact Mass280.03
IUPAC Name5-chloro-6-methyl-3-[(4-nitrophenyl)methyl]-1,4-oxazin-2-one
SMILESCc1oc(=O)c(Cc2ccc([N+](=O)[O-])cc2)nc1Cl
InChIInChI=1S/C12H9ClN2O4/c1-7-11(13)14-10(12(16)19-7)6-8-2-4-9(5-3-8)15(17)18/h2-5H,6H2,1H3
InChIKeyQRLYGCLCJWHHIR-UHFFFAOYSA-N
XLogP2.50
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 52.50
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

5-methyl-4-methylsulfanyl-2-[(4-nitrophenyl)methyl]-1,3-oxazole
CID 5323678
5-methyl-4-[(4-nitrophenyl)methyl]-2-(4-pyrazol-1-ylphenyl)-1,3-oxazole
CID 168994769
2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole
CID 59106721
6-[(4-nitrophenyl)methyl]phenanthridine
CID 154722212
3-[(4-nitrophenyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 135489804
6-[(4-methylphenyl)methyl]-3-(4-nitroanilino)-4H-1,2,4-triazin-5-one
CID 135561155
2,4-bis[(4-nitrophenyl)methyl]-6-propan-2-yl-1,3,5-triazine
CID 163509706
2-methyl-5-[(4-nitrophenyl)methyl]-1H-imidazole
CID 90695997
3-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 879390
4-butyl-2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole
CID 57231235
5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-amine
CID 19775545
[4-[(4-nitrophenyl)methyl]phenyl]methanol
CID 118428999

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-methyl-3-[(4-nitrophenyl)methyl]-1,4-oxazin-2-one?
The IUPAC name of 5-chloro-6-methyl-3-[(4-nitrophenyl)methyl]-1,4-oxazin-2-one (CID 58112575) is 5-chloro-6-methyl-3-[(4-nitrophenyl)methyl]-1,4-oxazin-2-one.
What is the SMILES notation for 5-chloro-6-methyl-3-[(4-nitrophenyl)methyl]-1,4-oxazin-2-one?
The canonical SMILES for 5-chloro-6-methyl-3-[(4-nitrophenyl)methyl]-1,4-oxazin-2-one is Cc1oc(=O)c(Cc2ccc([N+](=O)[O-])cc2)nc1Cl.
What is the InChIKey of 5-chloro-6-methyl-3-[(4-nitrophenyl)methyl]-1,4-oxazin-2-one?
The InChIKey is QRLYGCLCJWHHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O4/c1-7-11(13)14-10(12(16)19-7)6-8-2-4-9(5-3-8)15(17)18/h2-5H,6H2,1H3.
What are the key properties of 5-chloro-6-methyl-3-[(4-nitrophenyl)methyl]-1,4-oxazin-2-one?
5-chloro-6-methyl-3-[(4-nitrophenyl)methyl]-1,4-oxazin-2-one has a molecular weight of 280.67 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-methyl-3-[(4-nitrophenyl)methyl]-1,4-oxazin-2-one is sourced from PubChem (CID 58112575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).