5-amino-3,3-dimethyl-4H-1,4-benzoxazin-2-one

C10H12N2O2 — CID 115095841

IUPAC5-amino-3,3-dimethyl-4H-1,4-benzoxazin-2-one
SMILESCC1(C)Nc2c(N)cccc2OC1=O
InChIInChI=1S/C10H12N2O2/c1-10(2)9(13)14-7-5-3-4-6(11)8(7)12-10/h3-5,12H,11H2,1-2H3
InChIKeyRBGNHKCIYYMTPP-UHFFFAOYSA-N
MW192.22 g/mol
LogP1.38
Rot. Bonds

About 5-amino-3,3-dimethyl-4H-1,4-benzoxazin-2-one

5-amino-3,3-dimethyl-4H-1,4-benzoxazin-2-one (PubChem CID 115095841) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is 5-amino-3,3-dimethyl-4H-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name5-amino-3,3-dimethyl-4H-1,4-benzoxazin-2-one
PubChem CID115095841
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name5-amino-3,3-dimethyl-4H-1,4-benzoxazin-2-one
SMILESCC1(C)Nc2c(N)cccc2OC1=O
InChIInChI=1S/C10H12N2O2/c1-10(2)9(13)14-7-5-3-4-6(11)8(7)12-10/h3-5,12H,11H2,1-2H3
InChIKeyRBGNHKCIYYMTPP-UHFFFAOYSA-N
XLogP1.38
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-hydroxy-3,3-dimethyl-4H-1,4-benzoxazin-2-one
CID 115094866
5-amino-2,2-diethyl-4H-1,4-benzoxazin-3-one
CID 82177370
3,3,6-trimethyl-4H-1,4-benzoxazin-2-one
CID 115095300
7-chloro-3,3-dimethyl-4H-1,4-benzoxazin-2-one
CID 115095195
2,2-dimethyl-1,3-dihydrobenzimidazol-4-amine
CID 70370110
(2E)-5-amino-2-(furan-2-ylmethylidene)-4H-1,4-benzoxazin-3-one
CID 39163493
6-bromo-10H-phenoxazin-1-amine
CID 122470281
(2R)-5-amino-2-propyl-4H-1,4-benzoxazin-3-one
CID 96617341
3-hydroxy-3-methyl-1-benzofuran-2-one
CID 86145781
5-hydroxy-3-methyl-3,4-dihydro-1,4-benzoxazin-2-one
CID 115094796
(2R)-2,5-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 100953485
5-amino-3,3-dimethyl-2,4-dihydroisoquinolin-1-one
CID 134828373

Frequently Asked Questions

What is the IUPAC name of 5-amino-3,3-dimethyl-4H-1,4-benzoxazin-2-one?
The IUPAC name of 5-amino-3,3-dimethyl-4H-1,4-benzoxazin-2-one (CID 115095841) is 5-amino-3,3-dimethyl-4H-1,4-benzoxazin-2-one.
What is the SMILES notation for 5-amino-3,3-dimethyl-4H-1,4-benzoxazin-2-one?
The canonical SMILES for 5-amino-3,3-dimethyl-4H-1,4-benzoxazin-2-one is CC1(C)Nc2c(N)cccc2OC1=O.
What is the InChIKey of 5-amino-3,3-dimethyl-4H-1,4-benzoxazin-2-one?
The InChIKey is RBGNHKCIYYMTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c1-10(2)9(13)14-7-5-3-4-6(11)8(7)12-10/h3-5,12H,11H2,1-2H3.
What are the key properties of 5-amino-3,3-dimethyl-4H-1,4-benzoxazin-2-one?
5-amino-3,3-dimethyl-4H-1,4-benzoxazin-2-one has a molecular weight of 192.22 g/mol, XLogP of 1.38, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3,3-dimethyl-4H-1,4-benzoxazin-2-one is sourced from PubChem (CID 115095841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).