[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-(4-nitrophenyl)methanone

C18H16N2O4 — CID 90898057

IUPAC[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1C=COC(CC2=CC=CCC2)=C1
InChIInChI=1S/C18H16N2O4/c21-18(15-6-8-16(9-7-15)20(22)23)19-10-11-24-17(13-19)12-14-4-2-1-3-5-14/h1-2,4,6-11,13H,3,5,12H2
InChIKeyZKYZKCALHXQKOL-UHFFFAOYSA-N
MW324.34 g/mol
LogP4.05
Rot. Bonds4

About [2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-(4-nitrophenyl)methanone

[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-(4-nitrophenyl)methanone (PubChem CID 90898057) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is [2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-(4-nitrophenyl)methanone
PubChem CID90898057
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1C=COC(CC2=CC=CCC2)=C1
InChIInChI=1S/C18H16N2O4/c21-18(15-6-8-16(9-7-15)20(22)23)19-10-11-24-17(13-19)12-14-4-2-1-3-5-14/h1-2,4,6-11,13H,3,5,12H2
InChIKeyZKYZKCALHXQKOL-UHFFFAOYSA-N
XLogP4.05
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 54.05
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

(2-cyclohexa-1,3-dien-1-yl-1,4-oxazin-4-yl)-(4-phenylmethoxyphenyl)methanone
CID 69231338
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
[4-(2-fluorobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 579725
4-nitrobenzoate;vanadium
CID 172712620
(4-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7027641
3-cyclopenta-1,3-dien-1-yl-1-(4-nitrophenyl)prop-2-yn-1-one
CID 139242271
1-(4-nitrobenzoyl)pyrrolidin-2-one
CID 829246
[3-(4-nitrobenzoyl)-2-propan-2-ylimidazolidin-1-yl]-(4-nitrophenyl)methanone
CID 13112672
bis[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]methanol
CID 91584549
[(3S,5S)-3,5-dimethylmorpholin-4-yl]-(4-nitrophenyl)methanone
CID 40622070
potassium;hydride;4-nitrobenzenecarbothioic S-acid
CID 173400716
1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-(4-nitrophenyl)methanone
CID 90510429

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-(4-nitrophenyl)methanone (CID 90898057) is [2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-(4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1C=COC(CC2=CC=CCC2)=C1.
What is the InChIKey of [2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-(4-nitrophenyl)methanone?
The InChIKey is ZKYZKCALHXQKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c21-18(15-6-8-16(9-7-15)20(22)23)19-10-11-24-17(13-19)12-14-4-2-1-3-5-14/h1-2,4,6-11,13H,3,5,12H2.
What are the key properties of [2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-(4-nitrophenyl)methanone?
[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-(4-nitrophenyl)methanone has a molecular weight of 324.34 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 90898057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).