2-chloro-1-(4-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)ethanone

C14H18ClNO2 — CID 82340320

IUPAC2-chloro-1-(4-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)ethanone
SMILESCCN1CC(C)(C)Oc2ccc(C(=O)CCl)cc21
InChIInChI=1S/C14H18ClNO2/c1-4-16-9-14(2,3)18-13-6-5-10(7-11(13)16)12(17)8-15/h5-7H,4,8-9H2,1-3H3
InChIKeyRODJGXFFUZZNSS-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.11
Rot. Bonds3

About 2-chloro-1-(4-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)ethanone

2-chloro-1-(4-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)ethanone (PubChem CID 82340320) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 2-chloro-1-(4-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(4-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)ethanone
PubChem CID82340320
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name2-chloro-1-(4-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)ethanone
SMILESCCN1CC(C)(C)Oc2ccc(C(=O)CCl)cc21
InChIInChI=1S/C14H18ClNO2/c1-4-16-9-14(2,3)18-13-6-5-10(7-11(13)16)12(17)8-15/h5-7H,4,8-9H2,1-3H3
InChIKeyRODJGXFFUZZNSS-UHFFFAOYSA-N
XLogP3.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.11
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-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one
CID 82340291
1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one
CID 82340649
6-(2-chloroacetyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one
CID 28815822
2-amino-1-(4-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)ethanol
CID 82340302
4-amino-1-(2,2-dimethyl-4-propanoyl-3H-1,4-benzoxazin-6-yl)butan-1-one
CID 82340802
2-(6-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)acetic acid
CID 82142563
6-(2-chloroacetyl)-2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
CID 82162474
2-chloro-1-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone
CID 82340103
4-benzyl-6-(2-chloroacetyl)-2,2-dimethyl-1,4-benzoxazin-3-one
CID 28816147
6-(2-chloroacetyl)-2,2-dimethyl-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one
CID 28816091
3-[(6-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methyl]benzoic acid
CID 82142472
4-(4-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-amine
CID 82354834

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)ethanone?
The IUPAC name of 2-chloro-1-(4-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)ethanone (CID 82340320) is 2-chloro-1-(4-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(4-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)ethanone?
The canonical SMILES for 2-chloro-1-(4-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)ethanone is CCN1CC(C)(C)Oc2ccc(C(=O)CCl)cc21.
What is the InChIKey of 2-chloro-1-(4-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)ethanone?
The InChIKey is RODJGXFFUZZNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-4-16-9-14(2,3)18-13-6-5-10(7-11(13)16)12(17)8-15/h5-7H,4,8-9H2,1-3H3.
What are the key properties of 2-chloro-1-(4-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)ethanone?
2-chloro-1-(4-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)ethanone has a molecular weight of 267.76 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)ethanone is sourced from PubChem (CID 82340320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).