3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-6-nitro-1,4-benzoxazin-2-one

C14H14N2O5 — CID 135432680

IUPAC3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-6-nitro-1,4-benzoxazin-2-one
SMILESCC(C)(C)/C(O)=C/c1nc2cc([N+](=O)[O-])ccc2oc1=O
InChIInChI=1S/C14H14N2O5/c1-14(2,3)12(17)7-10-13(18)21-11-5-4-8(16(19)20)6-9(11)15-10/h4-7,17H,1-3H3/b12-7-
InChIKeyJYSGMGVVSFIHEE-GHXNOFRVSA-N
MW290.28 g/mol
LogP3.04
Rot. Bonds2

About 3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-6-nitro-1,4-benzoxazin-2-one

3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-6-nitro-1,4-benzoxazin-2-one (PubChem CID 135432680) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is 3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-6-nitro-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-6-nitro-1,4-benzoxazin-2-one
PubChem CID135432680
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Name3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-6-nitro-1,4-benzoxazin-2-one
SMILESCC(C)(C)/C(O)=C/c1nc2cc([N+](=O)[O-])ccc2oc1=O
InChIInChI=1S/C14H14N2O5/c1-14(2,3)12(17)7-10-13(18)21-11-5-4-8(16(19)20)6-9(11)15-10/h4-7,17H,1-3H3/b12-7-
InChIKeyJYSGMGVVSFIHEE-GHXNOFRVSA-N
XLogP3.04
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

6-chloro-3-[(Z)-2-hydroxy-2-(4-nitrophenyl)ethenyl]-1,4-benzoxazin-2-one
CID 135543161
2-(2-methylprop-1-enyl)-5-nitro-1,3-benzoxazole
CID 177389035
3-[2-(2,4-dimethyl-1,3-oxazol-5-yl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one
CID 3911721
3-[(1Z,3E)-2-hydroxy-4-phenylbuta-1,3-dienyl]-7-nitro-1,4-benzoxazin-2-one
CID 135478018
3-[2-(furan-2-yl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one
CID 3757948
2-fluoro-5-nitro-1,3-benzoxazole
CID 130967387
4-methyl-6-nitro-2-oxochromene-3-carboxylic acid
CID 122370130
diaminomethylidene-(5-nitro-1,3-benzoxazol-2-yl)azanium
CID 4206747
N-tert-butyl-2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetamide
CID 115356784
N,N-dimethyl-2-(5-nitro-1,3-benzoxazol-2-yl)ethenamine
CID 86008495
3-(5-nitro-1,3-benzoxazol-2-yl)benzoic acid
CID 95911865
2,6-dimethyl-4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]phenol
CID 135689520

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-6-nitro-1,4-benzoxazin-2-one?
The IUPAC name of 3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-6-nitro-1,4-benzoxazin-2-one (CID 135432680) is 3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-6-nitro-1,4-benzoxazin-2-one.
What is the SMILES notation for 3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-6-nitro-1,4-benzoxazin-2-one?
The canonical SMILES for 3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-6-nitro-1,4-benzoxazin-2-one is CC(C)(C)/C(O)=C/c1nc2cc([N+](=O)[O-])ccc2oc1=O.
What is the InChIKey of 3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-6-nitro-1,4-benzoxazin-2-one?
The InChIKey is JYSGMGVVSFIHEE-GHXNOFRVSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-14(2,3)12(17)7-10-13(18)21-11-5-4-8(16(19)20)6-9(11)15-10/h4-7,17H,1-3H3/b12-7-.
What are the key properties of 3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-6-nitro-1,4-benzoxazin-2-one?
3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-6-nitro-1,4-benzoxazin-2-one has a molecular weight of 290.28 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-6-nitro-1,4-benzoxazin-2-one is sourced from PubChem (CID 135432680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).