2,2,4-trimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde

C12H13NO3 — CID 115031198

IUPAC2,2,4-trimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde
SMILESCN1C(=O)C(C)(C)Oc2ccc(C=O)cc21
InChIInChI=1S/C12H13NO3/c1-12(2)11(15)13(3)9-6-8(7-14)4-5-10(9)16-12/h4-7H,1-3H3
InChIKeyCHONMCIJWXDDLU-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.63
Rot. Bonds1

About 2,2,4-trimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde

2,2,4-trimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde (PubChem CID 115031198) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2,2,4-trimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde.

Molecular Properties

Compound Name2,2,4-trimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde
PubChem CID115031198
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2,2,4-trimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde
SMILESCN1C(=O)C(C)(C)Oc2ccc(C=O)cc21
InChIInChI=1S/C12H13NO3/c1-12(2)11(15)13(3)9-6-8(7-14)4-5-10(9)16-12/h4-7H,1-3H3
InChIKeyCHONMCIJWXDDLU-UHFFFAOYSA-N
XLogP1.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,4-trimethyl-6-(methylamino)-1,4-benzoxazin-3-one
CID 59150306
6-(2-aminoethyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one
CID 82339584
6-(1-amino-2-methylpropyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one
CID 82028744
6-[1-(aminomethyl)cyclobutyl]-2,2,4-trimethyl-1,4-benzoxazin-3-one
CID 117438709
6-(2-chloroacetyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one
CID 28815822
6-[1-(aminomethyl)cyclopropyl]-2,2,4-trimethyl-1,4-benzoxazin-3-one
CID 117405165
6-(5-amino-1-methylpyrazol-3-yl)-2,2,4-trimethyl-1,4-benzoxazin-3-one
CID 117461922
2,2-dimethyl-3-(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid
CID 117470529
7-tert-butyl-2,2,4-trimethyl-1,4-benzoxazin-3-one
CID 59264599
2,2,4-trimethyl-3-oxo-1,4-benzothiazine-7-carbaldehyde
CID 84616060
5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbaldehyde
CID 82230292
2,2,4-trimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde
CID 82156054

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde?
The IUPAC name of 2,2,4-trimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde (CID 115031198) is 2,2,4-trimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde.
What is the SMILES notation for 2,2,4-trimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde?
The canonical SMILES for 2,2,4-trimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde is CN1C(=O)C(C)(C)Oc2ccc(C=O)cc21.
What is the InChIKey of 2,2,4-trimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde?
The InChIKey is CHONMCIJWXDDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-12(2)11(15)13(3)9-6-8(7-14)4-5-10(9)16-12/h4-7H,1-3H3.
What are the key properties of 2,2,4-trimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde?
2,2,4-trimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde has a molecular weight of 219.24 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde is sourced from PubChem (CID 115031198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).