3-[2-(2,4-dimethyl-1,3-oxazol-5-yl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one

C15H11N3O6 — CID 3911721

IUPAC3-[2-(2,4-dimethyl-1,3-oxazol-5-yl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one
SMILESCc1nc(C)c(C(O)=Cc2nc3ccc([N+](=O)[O-])cc3oc2=O)o1
InChIInChI=1S/C15H11N3O6/c1-7-14(23-8(2)16-7)12(19)6-11-15(20)24-13-5-9(18(21)22)3-4-10(13)17-11/h3-6,19H,1-2H3
InChIKeyUAVQRJBGCQUDEZ-UHFFFAOYSA-N
MW329.27 g/mol
LogP2.76
Rot. Bonds3

About 3-[2-(2,4-dimethyl-1,3-oxazol-5-yl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one

3-[2-(2,4-dimethyl-1,3-oxazol-5-yl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one (PubChem CID 3911721) has the molecular formula C15H11N3O6 and a molecular weight of 329.27 g/mol. Its IUPAC name is 3-[2-(2,4-dimethyl-1,3-oxazol-5-yl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name3-[2-(2,4-dimethyl-1,3-oxazol-5-yl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one
PubChem CID3911721
Molecular FormulaC15H11N3O6
Molecular Weight329.27 g/mol
Exact Mass329.06
IUPAC Name3-[2-(2,4-dimethyl-1,3-oxazol-5-yl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one
SMILESCc1nc(C)c(C(O)=Cc2nc3ccc([N+](=O)[O-])cc3oc2=O)o1
InChIInChI=1S/C15H11N3O6/c1-7-14(23-8(2)16-7)12(19)6-11-15(20)24-13-5-9(18(21)22)3-4-10(13)17-11/h3-6,19H,1-2H3
InChIKeyUAVQRJBGCQUDEZ-UHFFFAOYSA-N
XLogP2.76
TPSA132.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

3-[2-(furan-2-yl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one
CID 3757948
3-[(1Z,3E)-2-hydroxy-4-phenylbuta-1,3-dienyl]-7-nitro-1,4-benzoxazin-2-one
CID 135478018
3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-6-nitro-1,4-benzoxazin-2-one
CID 135432680
6-chloro-3-[(Z)-2-hydroxy-2-(4-nitrophenyl)ethenyl]-1,4-benzoxazin-2-one
CID 135543161
3-[(Z)-2-hydroxyprop-1-enyl]-7-methyl-1,4-benzoxazin-2-one
CID 135815350
(E)-2-[3-[(Z)-2-hydroxy-2-(4-methylphenyl)ethenyl]-6-nitroquinoxalin-2-yl]-1-(4-methylphenyl)ethenol
CID 135403093
(Z)-2-[3-[(Z)-2-hydroxy-2-(4-methylphenyl)ethenyl]-6-nitroquinoxalin-2-yl]-1-(4-methylphenyl)ethenol
CID 135481380
4-methyl-6-nitro-2-oxochromene-3-carboxylic acid
CID 122370130
3-(2-hydroxy-2-phenylethenyl)-6-methyl-1,4-benzoxazin-2-one
CID 705110
3-[2-(4-ethoxyphenyl)-2-hydroxyethenyl]-7-methyl-1,4-benzoxazin-2-one
CID 135930763
2-ethylsulfanyl-6-nitro-1,3-benzoxazole
CID 122707413
3-[(Z)-2-hydroxy-2-phenylethenyl]-7-nitro-1H-quinoxalin-2-one
CID 135493783

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dimethyl-1,3-oxazol-5-yl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one?
The IUPAC name of 3-[2-(2,4-dimethyl-1,3-oxazol-5-yl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one (CID 3911721) is 3-[2-(2,4-dimethyl-1,3-oxazol-5-yl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one.
What is the SMILES notation for 3-[2-(2,4-dimethyl-1,3-oxazol-5-yl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one?
The canonical SMILES for 3-[2-(2,4-dimethyl-1,3-oxazol-5-yl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one is Cc1nc(C)c(C(O)=Cc2nc3ccc([N+](=O)[O-])cc3oc2=O)o1.
What is the InChIKey of 3-[2-(2,4-dimethyl-1,3-oxazol-5-yl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one?
The InChIKey is UAVQRJBGCQUDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O6/c1-7-14(23-8(2)16-7)12(19)6-11-15(20)24-13-5-9(18(21)22)3-4-10(13)17-11/h3-6,19H,1-2H3.
What are the key properties of 3-[2-(2,4-dimethyl-1,3-oxazol-5-yl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one?
3-[2-(2,4-dimethyl-1,3-oxazol-5-yl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one has a molecular weight of 329.27 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dimethyl-1,3-oxazol-5-yl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one is sourced from PubChem (CID 3911721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).