1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-methylidenepentan-1-one

C14H17NO2 — CID 116550383

IUPAC1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-methylidenepentan-1-one
SMILESC=C(CC)CC(=O)C1CNc2ccccc2O1
InChIInChI=1S/C14H17NO2/c1-3-10(2)8-12(16)14-9-15-11-6-4-5-7-13(11)17-14/h4-7,14-15H,2-3,8-9H2,1H3
InChIKeyDYHMEHMLEUVSDP-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.78
Rot. Bonds4

About 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-methylidenepentan-1-one

1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-methylidenepentan-1-one (PubChem CID 116550383) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-methylidenepentan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-methylidenepentan-1-one
PubChem CID116550383
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-methylidenepentan-1-one
SMILESC=C(CC)CC(=O)C1CNc2ccccc2O1
InChIInChI=1S/C14H17NO2/c1-3-10(2)8-12(16)14-9-15-11-6-4-5-7-13(11)17-14/h4-7,14-15H,2-3,8-9H2,1H3
InChIKeyDYHMEHMLEUVSDP-UHFFFAOYSA-N
XLogP2.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-ethylsulfonylpropan-1-one
CID 106736134
methyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 2090947
N-[1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethenyl]propan-1-amine
CID 144994822
2-[3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl(methyl)amino]acetic acid
CID 61158959
(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 7020375
N-(2-ethylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 24701248
1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-4-phenylbutan-1-one
CID 116550220
N-(2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 24706737
N-(2-hydroxyethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43242556
N-(1-hydroxy-2-methylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43500038
2-(5-bromo-2-pyridinyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone
CID 116550365
N-(2,5-dimethylpyrrol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 79107400

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-methylidenepentan-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-methylidenepentan-1-one (CID 116550383) is 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-methylidenepentan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-methylidenepentan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-methylidenepentan-1-one is C=C(CC)CC(=O)C1CNc2ccccc2O1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-methylidenepentan-1-one?
The InChIKey is DYHMEHMLEUVSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-10(2)8-12(16)14-9-15-11-6-4-5-7-13(11)17-14/h4-7,14-15H,2-3,8-9H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-methylidenepentan-1-one?
1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-methylidenepentan-1-one has a molecular weight of 231.29 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-methylidenepentan-1-one is sourced from PubChem (CID 116550383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).