1-propanoyl-2,4-dihydro-3,1-benzoxazine-2-carbaldehyde

C12H13NO3 — CID 174583279

IUPAC1-propanoyl-2,4-dihydro-3,1-benzoxazine-2-carbaldehyde
SMILESCCC(=O)N1c2ccccc2COC1C=O
InChIInChI=1S/C12H13NO3/c1-2-11(15)13-10-6-4-3-5-9(10)8-16-12(13)7-14/h3-7,12H,2,8H2,1H3
InChIKeyLMBJILAHMGKGQK-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.48
Rot. Bonds2

About 1-propanoyl-2,4-dihydro-3,1-benzoxazine-2-carbaldehyde

1-propanoyl-2,4-dihydro-3,1-benzoxazine-2-carbaldehyde (PubChem CID 174583279) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1-propanoyl-2,4-dihydro-3,1-benzoxazine-2-carbaldehyde.

Molecular Properties

Compound Name1-propanoyl-2,4-dihydro-3,1-benzoxazine-2-carbaldehyde
PubChem CID174583279
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name1-propanoyl-2,4-dihydro-3,1-benzoxazine-2-carbaldehyde
SMILESCCC(=O)N1c2ccccc2COC1C=O
InChIInChI=1S/C12H13NO3/c1-2-11(15)13-10-6-4-3-5-9(10)8-16-12(13)7-14/h3-7,12H,2,8H2,1H3
InChIKeyLMBJILAHMGKGQK-UHFFFAOYSA-N
XLogP1.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.48
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

1-[2-(pyrrolidine-1-carbonyl)-2,3-dihydroindol-1-yl]propan-1-one
CID 20954459
4-propanoyl-1,4-benzoxazin-3-one
CID 18325679
N-cycloheptyl-1-propanoyl-2,3-dihydroindole-2-carboxamide
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1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,3-dihydroindol-1-yl]propan-1-one
CID 20954460
N-(3-methylbutyl)-1-propanoyl-2,3-dihydroindole-2-carboxamide
CID 20954495
2-(2-oxo-1-pentyl-5H-4,1-benzoxazepin-3-yl)acetic acid
CID 140970258
(2R)-2-methyl-1,5-di(propanoyl)-2,3-dihydro-1,5-benzodiazepin-4-one
CID 704856
1-(2-amino-2,3-dihydroindol-1-yl)-2-(dimethylamino)ethanone
CID 141018031
(2S)-2-methyl-1,5-di(propanoyl)-2,3-dihydro-1,5-benzodiazepin-4-one
CID 704857
(2S,3S)-2-methyl-1-propanoylspiro[2H-indole-3,2'-3H-indene]-1'-one
CID 172635621
N-(3-methoxypropyl)-1-propanoyl-2,3-dihydroindole-2-carboxamide
CID 20954507
N-[2-[cyclohexyl(methyl)amino]ethyl]-1-propanoyl-2,3-dihydroindole-2-carboxamide
CID 20954540

Frequently Asked Questions

What is the IUPAC name of 1-propanoyl-2,4-dihydro-3,1-benzoxazine-2-carbaldehyde?
The IUPAC name of 1-propanoyl-2,4-dihydro-3,1-benzoxazine-2-carbaldehyde (CID 174583279) is 1-propanoyl-2,4-dihydro-3,1-benzoxazine-2-carbaldehyde.
What is the SMILES notation for 1-propanoyl-2,4-dihydro-3,1-benzoxazine-2-carbaldehyde?
The canonical SMILES for 1-propanoyl-2,4-dihydro-3,1-benzoxazine-2-carbaldehyde is CCC(=O)N1c2ccccc2COC1C=O.
What is the InChIKey of 1-propanoyl-2,4-dihydro-3,1-benzoxazine-2-carbaldehyde?
The InChIKey is LMBJILAHMGKGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-11(15)13-10-6-4-3-5-9(10)8-16-12(13)7-14/h3-7,12H,2,8H2,1H3.
What are the key properties of 1-propanoyl-2,4-dihydro-3,1-benzoxazine-2-carbaldehyde?
1-propanoyl-2,4-dihydro-3,1-benzoxazine-2-carbaldehyde has a molecular weight of 219.24 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propanoyl-2,4-dihydro-3,1-benzoxazine-2-carbaldehyde is sourced from PubChem (CID 174583279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).