4-(2-amino-2-methylpropyl)-2,2-dimethyl-7-nitro-1,4-benzoxazin-3-one

C14H19N3O4 — CID 82143241

IUPAC4-(2-amino-2-methylpropyl)-2,2-dimethyl-7-nitro-1,4-benzoxazin-3-one
SMILESCC(C)(N)CN1C(=O)C(C)(C)Oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H19N3O4/c1-13(2,15)8-16-10-6-5-9(17(19)20)7-11(10)21-14(3,4)12(16)18/h5-7H,8,15H2,1-4H3
InChIKeyPBCYQCPMGGNUNM-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.84
Rot. Bonds3

About 4-(2-amino-2-methylpropyl)-2,2-dimethyl-7-nitro-1,4-benzoxazin-3-one

4-(2-amino-2-methylpropyl)-2,2-dimethyl-7-nitro-1,4-benzoxazin-3-one (PubChem CID 82143241) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-(2-amino-2-methylpropyl)-2,2-dimethyl-7-nitro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(2-amino-2-methylpropyl)-2,2-dimethyl-7-nitro-1,4-benzoxazin-3-one
PubChem CID82143241
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name4-(2-amino-2-methylpropyl)-2,2-dimethyl-7-nitro-1,4-benzoxazin-3-one
SMILESCC(C)(N)CN1C(=O)C(C)(C)Oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H19N3O4/c1-13(2,15)8-16-10-6-5-9(17(19)20)7-11(10)21-14(3,4)12(16)18/h5-7H,8,15H2,1-4H3
InChIKeyPBCYQCPMGGNUNM-UHFFFAOYSA-N
XLogP1.84
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.84
H-Bond Donors ≤ 51
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'}

Analyze 4-(2-amino-2-methylpropyl)-2,2-dimethyl-7-nitro-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-amino-2-methylpropyl)-2-methyl-6-nitro-1,4-benzoxazin-3-one
CID 82143236
2-(2,2-dimethyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 57025666
4-(1-methoxyethyl)-2,2-dimethyl-6-nitro-1,4-benzoxazin-3-one
CID 86704555
7-amino-2,2-dimethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 28815914
4-(2-fluoroethyl)-7-iodo-2,2-dimethyl-1,4-benzoxazin-3-one
CID 89210487
2-(7-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid
CID 82063704
4-ethyl-2,2-dimethyl-7-propan-2-yl-1,4-benzoxazin-3-one
CID 59333179
2-[(7-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
CID 93212054
7-amino-4-[(4-chlorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one
CID 28815928
4-(2-hydroxyethyl)-7-(hydroxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one
CID 82338544
4-(2-aminoethyl)-7-nitro-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82142332
7-amino-2,2-dimethyl-4-(2-phenoxyethyl)-1,4-benzoxazin-3-one
CID 28815965

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-methylpropyl)-2,2-dimethyl-7-nitro-1,4-benzoxazin-3-one?
The IUPAC name of 4-(2-amino-2-methylpropyl)-2,2-dimethyl-7-nitro-1,4-benzoxazin-3-one (CID 82143241) is 4-(2-amino-2-methylpropyl)-2,2-dimethyl-7-nitro-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(2-amino-2-methylpropyl)-2,2-dimethyl-7-nitro-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(2-amino-2-methylpropyl)-2,2-dimethyl-7-nitro-1,4-benzoxazin-3-one is CC(C)(N)CN1C(=O)C(C)(C)Oc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 4-(2-amino-2-methylpropyl)-2,2-dimethyl-7-nitro-1,4-benzoxazin-3-one?
The InChIKey is PBCYQCPMGGNUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-13(2,15)8-16-10-6-5-9(17(19)20)7-11(10)21-14(3,4)12(16)18/h5-7H,8,15H2,1-4H3.
What are the key properties of 4-(2-amino-2-methylpropyl)-2,2-dimethyl-7-nitro-1,4-benzoxazin-3-one?
4-(2-amino-2-methylpropyl)-2,2-dimethyl-7-nitro-1,4-benzoxazin-3-one has a molecular weight of 293.32 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-methylpropyl)-2,2-dimethyl-7-nitro-1,4-benzoxazin-3-one is sourced from PubChem (CID 82143241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).