3-methyl-6-(4-nitroanilino)-1,3-benzoxazol-2-one

C14H11N3O4 — CID 133453796

IUPAC3-methyl-6-(4-nitroanilino)-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(Nc3ccc([N+](=O)[O-])cc3)ccc21
InChIInChI=1S/C14H11N3O4/c1-16-12-7-4-10(8-13(12)21-14(16)18)15-9-2-5-11(6-3-9)17(19)20/h2-8,15H,1H3
InChIKeyMURZMMHGSHQNNC-UHFFFAOYSA-N
MW285.26 g/mol
LogP2.78
Rot. Bonds3

About 3-methyl-6-(4-nitroanilino)-1,3-benzoxazol-2-one

3-methyl-6-(4-nitroanilino)-1,3-benzoxazol-2-one (PubChem CID 133453796) has the molecular formula C14H11N3O4 and a molecular weight of 285.26 g/mol. Its IUPAC name is 3-methyl-6-(4-nitroanilino)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-6-(4-nitroanilino)-1,3-benzoxazol-2-one
PubChem CID133453796
Molecular FormulaC14H11N3O4
Molecular Weight285.26 g/mol
Exact Mass285.07
IUPAC Name3-methyl-6-(4-nitroanilino)-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(Nc3ccc([N+](=O)[O-])cc3)ccc21
InChIInChI=1S/C14H11N3O4/c1-16-12-7-4-10(8-13(12)21-14(16)18)15-9-2-5-11(6-3-9)17(19)20/h2-8,15H,1H3
InChIKeyMURZMMHGSHQNNC-UHFFFAOYSA-N
XLogP2.78
TPSA90.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.78
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

2-hydroxy-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-nitrobenzamide
CID 122149852
4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]butanenitrile
CID 115231484
6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]anilino]-3-methyl-1,3-benzoxazol-2-one
CID 167300489
1,3-dimethyl-6-(4-nitroanilino)-1,3,5-triazine-2,4-dione
CID 139057814
1-methyl-6-(4-nitroanilino)-3,4-dihydroquinolin-2-one
CID 133453952
3-(diethylaminomethyl)-6-nitro-1,3-benzoxazol-2-one
CID 171981404
3-methyl-6-(3-sulfanylpropylamino)-1,3-benzoxazol-2-one
CID 115224646
3-methyl-6-[3-(methylamino)propylamino]-1,3-benzoxazol-2-one
CID 115197727
4-(4-nitroanilino)benzene-1,2-diol
CID 154216315
1,3-dimethyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxobenzimidazole-5-sulfonamide
CID 20962052
2-cyano-2-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)propanamide
CID 115174971
6-(ethylsulfamoylamino)-3-methyl-1,3-benzoxazol-2-one
CID 110608285

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(4-nitroanilino)-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-6-(4-nitroanilino)-1,3-benzoxazol-2-one (CID 133453796) is 3-methyl-6-(4-nitroanilino)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-6-(4-nitroanilino)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-6-(4-nitroanilino)-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(Nc3ccc([N+](=O)[O-])cc3)ccc21.
What is the InChIKey of 3-methyl-6-(4-nitroanilino)-1,3-benzoxazol-2-one?
The InChIKey is MURZMMHGSHQNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4/c1-16-12-7-4-10(8-13(12)21-14(16)18)15-9-2-5-11(6-3-9)17(19)20/h2-8,15H,1H3.
What are the key properties of 3-methyl-6-(4-nitroanilino)-1,3-benzoxazol-2-one?
3-methyl-6-(4-nitroanilino)-1,3-benzoxazol-2-one has a molecular weight of 285.26 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(4-nitroanilino)-1,3-benzoxazol-2-one is sourced from PubChem (CID 133453796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).