2-ethyl-7-methyl-3-oxo-7,8-dihydro-4H-1,4-benzoxazine-6-carbaldehyde;molecular hydrogen

C12H17NO3 — CID 177234583

IUPAC2-ethyl-7-methyl-3-oxo-7,8-dihydro-4H-1,4-benzoxazine-6-carbaldehyde;molecular hydrogen
SMILESCCC1OC2=C(C=C(C=O)C(C)C2)NC1=O.[H][H]
InChIInChI=1S/C12H15NO3.H2/c1-3-10-12(15)13-9-5-8(6-14)7(2)4-11(9)16-10;/h5-7,10H,3-4H2,1-2H3,(H,13,15);1H
InChIKeyXHMGXJMEZQUXOL-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.53
Rot. Bonds2

About 2-ethyl-7-methyl-3-oxo-7,8-dihydro-4H-1,4-benzoxazine-6-carbaldehyde;molecular hydrogen

2-ethyl-7-methyl-3-oxo-7,8-dihydro-4H-1,4-benzoxazine-6-carbaldehyde;molecular hydrogen (PubChem CID 177234583) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-ethyl-7-methyl-3-oxo-7,8-dihydro-4H-1,4-benzoxazine-6-carbaldehyde;molecular hydrogen.

Molecular Properties

Compound Name2-ethyl-7-methyl-3-oxo-7,8-dihydro-4H-1,4-benzoxazine-6-carbaldehyde;molecular hydrogen
PubChem CID177234583
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-ethyl-7-methyl-3-oxo-7,8-dihydro-4H-1,4-benzoxazine-6-carbaldehyde;molecular hydrogen
SMILESCCC1OC2=C(C=C(C=O)C(C)C2)NC1=O.[H][H]
InChIInChI=1S/C12H15NO3.H2/c1-3-10-12(15)13-9-5-8(6-14)7(2)4-11(9)16-10;/h5-7,10H,3-4H2,1-2H3,(H,13,15);1H
InChIKeyXHMGXJMEZQUXOL-UHFFFAOYSA-N
XLogP1.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-ethyl-7-methyl-3-oxo-7,8-dihydro-4H-1,4-benzoxazine-6-carbaldehyde;molecular hydrogen with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-methyl-3-oxo-7,8-dihydro-4H-1,4-benzoxazine-6-carbaldehyde;molecular hydrogen?
The IUPAC name of 2-ethyl-7-methyl-3-oxo-7,8-dihydro-4H-1,4-benzoxazine-6-carbaldehyde;molecular hydrogen (CID 177234583) is 2-ethyl-7-methyl-3-oxo-7,8-dihydro-4H-1,4-benzoxazine-6-carbaldehyde;molecular hydrogen.
What is the SMILES notation for 2-ethyl-7-methyl-3-oxo-7,8-dihydro-4H-1,4-benzoxazine-6-carbaldehyde;molecular hydrogen?
The canonical SMILES for 2-ethyl-7-methyl-3-oxo-7,8-dihydro-4H-1,4-benzoxazine-6-carbaldehyde;molecular hydrogen is CCC1OC2=C(C=C(C=O)C(C)C2)NC1=O.[H][H].
What is the InChIKey of 2-ethyl-7-methyl-3-oxo-7,8-dihydro-4H-1,4-benzoxazine-6-carbaldehyde;molecular hydrogen?
The InChIKey is XHMGXJMEZQUXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3.H2/c1-3-10-12(15)13-9-5-8(6-14)7(2)4-11(9)16-10;/h5-7,10H,3-4H2,1-2H3,(H,13,15);1H.
What are the key properties of 2-ethyl-7-methyl-3-oxo-7,8-dihydro-4H-1,4-benzoxazine-6-carbaldehyde;molecular hydrogen?
2-ethyl-7-methyl-3-oxo-7,8-dihydro-4H-1,4-benzoxazine-6-carbaldehyde;molecular hydrogen has a molecular weight of 223.27 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-methyl-3-oxo-7,8-dihydro-4H-1,4-benzoxazine-6-carbaldehyde;molecular hydrogen is sourced from PubChem (CID 177234583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).