2-(4-methylphenyl)-3-(2-nitrobenzoyl)-2H-1,3-benzoxazin-4-one

C22H16N2O5 — CID 3087412

IUPAC2-(4-methylphenyl)-3-(2-nitrobenzoyl)-2H-1,3-benzoxazin-4-one
SMILESCc1ccc(C2Oc3ccccc3C(=O)N2C(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H16N2O5/c1-14-10-12-15(13-11-14)22-23(21(26)17-7-3-5-9-19(17)29-22)20(25)16-6-2-4-8-18(16)24(27)28/h2-13,22H,1H3
InChIKeyZWGWCZWOVAUVFJ-UHFFFAOYSA-N
MW388.38 g/mol
LogP4.28
Rot. Bonds3

About 2-(4-methylphenyl)-3-(2-nitrobenzoyl)-2H-1,3-benzoxazin-4-one

2-(4-methylphenyl)-3-(2-nitrobenzoyl)-2H-1,3-benzoxazin-4-one (PubChem CID 3087412) has the molecular formula C22H16N2O5 and a molecular weight of 388.38 g/mol. Its IUPAC name is 2-(4-methylphenyl)-3-(2-nitrobenzoyl)-2H-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name2-(4-methylphenyl)-3-(2-nitrobenzoyl)-2H-1,3-benzoxazin-4-one
PubChem CID3087412
Molecular FormulaC22H16N2O5
Molecular Weight388.38 g/mol
Exact Mass388.11
IUPAC Name2-(4-methylphenyl)-3-(2-nitrobenzoyl)-2H-1,3-benzoxazin-4-one
SMILESCc1ccc(C2Oc3ccccc3C(=O)N2C(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H16N2O5/c1-14-10-12-15(13-11-14)22-23(21(26)17-7-3-5-9-19(17)29-22)20(25)16-6-2-4-8-18(16)24(27)28/h2-13,22H,1H3
InChIKeyZWGWCZWOVAUVFJ-UHFFFAOYSA-N
XLogP4.28
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 54.28
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-3-(2-nitrobenzoyl)-2H-1,3-benzoxazin-4-one?
The IUPAC name of 2-(4-methylphenyl)-3-(2-nitrobenzoyl)-2H-1,3-benzoxazin-4-one (CID 3087412) is 2-(4-methylphenyl)-3-(2-nitrobenzoyl)-2H-1,3-benzoxazin-4-one.
What is the SMILES notation for 2-(4-methylphenyl)-3-(2-nitrobenzoyl)-2H-1,3-benzoxazin-4-one?
The canonical SMILES for 2-(4-methylphenyl)-3-(2-nitrobenzoyl)-2H-1,3-benzoxazin-4-one is Cc1ccc(C2Oc3ccccc3C(=O)N2C(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-methylphenyl)-3-(2-nitrobenzoyl)-2H-1,3-benzoxazin-4-one?
The InChIKey is ZWGWCZWOVAUVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O5/c1-14-10-12-15(13-11-14)22-23(21(26)17-7-3-5-9-19(17)29-22)20(25)16-6-2-4-8-18(16)24(27)28/h2-13,22H,1H3.
What are the key properties of 2-(4-methylphenyl)-3-(2-nitrobenzoyl)-2H-1,3-benzoxazin-4-one?
2-(4-methylphenyl)-3-(2-nitrobenzoyl)-2H-1,3-benzoxazin-4-one has a molecular weight of 388.38 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-3-(2-nitrobenzoyl)-2H-1,3-benzoxazin-4-one is sourced from PubChem (CID 3087412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).