2-chloro-1-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone

C14H18ClNO2 — CID 82340103

IUPAC2-chloro-1-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone
SMILESCC(C)CN1CCOc2ccc(C(=O)CCl)cc21
InChIInChI=1S/C14H18ClNO2/c1-10(2)9-16-5-6-18-14-4-3-11(7-12(14)16)13(17)8-15/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeyUSSGSGZAQZMKPE-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.96
Rot. Bonds4

About 2-chloro-1-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone

2-chloro-1-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone (PubChem CID 82340103) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 2-chloro-1-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone
PubChem CID82340103
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name2-chloro-1-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone
SMILESCC(C)CN1CCOc2ccc(C(=O)CCl)cc21
InChIInChI=1S/C14H18ClNO2/c1-10(2)9-16-5-6-18-14-4-3-11(7-12(14)16)13(17)8-15/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeyUSSGSGZAQZMKPE-UHFFFAOYSA-N
XLogP2.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(2-chloroacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one
CID 82340725
4-amino-1-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]butan-1-ol
CID 82340098
1-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-1-one
CID 39104157
1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propan-2-ol
CID 117236074
2-[6-(2-piperidin-1-ylacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
CID 95416706
2-[6-(2-morpholin-4-ylacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
CID 95416704
2-chloro-1-(4-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)ethanone
CID 82340320
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 155282412
1-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)propan-2-ol
CID 117236081
tert-butyl 7-(2-chloroacetyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 86648172
4-[(2-chlorophenyl)methyl]-N-hydroxy-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 126645628
N-hydroxy-4-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 126645914

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone (CID 82340103) is 2-chloro-1-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone is CC(C)CN1CCOc2ccc(C(=O)CCl)cc21.
What is the InChIKey of 2-chloro-1-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone?
The InChIKey is USSGSGZAQZMKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-10(2)9-16-5-6-18-14-4-3-11(7-12(14)16)13(17)8-15/h3-4,7,10H,5-6,8-9H2,1-2H3.
What are the key properties of 2-chloro-1-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone?
2-chloro-1-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone has a molecular weight of 267.76 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone is sourced from PubChem (CID 82340103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).