1-chloro-4-(2-chloro-2-methyl-3-nitrosobutoxy)benzene

C11H13Cl2NO2 — CID 21316477

IUPAC1-chloro-4-(2-chloro-2-methyl-3-nitrosobutoxy)benzene
SMILESCC(N=O)C(C)(Cl)COc1ccc(Cl)cc1
InChIInChI=1S/C11H13Cl2NO2/c1-8(14-15)11(2,13)7-16-10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3
InChIKeySJYMQWVEKWVTNM-UHFFFAOYSA-N
MW262.14 g/mol
LogP3.87
Rot. Bonds5

About 1-chloro-4-(2-chloro-2-methyl-3-nitrosobutoxy)benzene

1-chloro-4-(2-chloro-2-methyl-3-nitrosobutoxy)benzene (PubChem CID 21316477) has the molecular formula C11H13Cl2NO2 and a molecular weight of 262.14 g/mol. Its IUPAC name is 1-chloro-4-(2-chloro-2-methyl-3-nitrosobutoxy)benzene.

Molecular Properties

Compound Name1-chloro-4-(2-chloro-2-methyl-3-nitrosobutoxy)benzene
PubChem CID21316477
Molecular FormulaC11H13Cl2NO2
Molecular Weight262.14 g/mol
Exact Mass261.03
IUPAC Name1-chloro-4-(2-chloro-2-methyl-3-nitrosobutoxy)benzene
SMILESCC(N=O)C(C)(Cl)COc1ccc(Cl)cc1
InChIInChI=1S/C11H13Cl2NO2/c1-8(14-15)11(2,13)7-16-10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3
InChIKeySJYMQWVEKWVTNM-UHFFFAOYSA-N
XLogP3.87
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.14
LogP ≤ 53.87
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

4-(4-chlorophenoxy)-3-hydroxy-3-methylbutan-2-one
CID 58234227
dimethyl 2-[(4-chlorophenoxy)methyl]-2-methylpropanedioate
CID 66921686
3-[4-(4-chlorophenoxy)phenoxy]-2,2-dimethylpropanoic acid
CID 146594283
1-(3-chloro-3-methyl-2-nitrosobutoxy)-4-methoxybenzene
CID 54498169
(2S)-3-(4-chlorophenoxy)-2-methylpropanoic acid
CID 10353214
1-chloro-4-(2,2-dichloroethoxy)benzene
CID 143327001
methyl 3-(4-chlorophenoxy)-2-methylpropanoate
CID 43537622
2-(4-chlorophenoxy)propanoic acid;2,2-dichloropropanoic acid
CID 67571013
N-[2-(4-chlorophenoxy)ethyl]-2,2-dimethylpropanamide
CID 56922590
N-[(1S)-1-(4-chlorophenyl)ethyl]-1-(4-ethoxyphenyl)ethanamine
CID 81356975
2-(4-chlorophenoxy)-N-oxoacetamide
CID 123460876
1-(4-chlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol
CID 115581085

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(2-chloro-2-methyl-3-nitrosobutoxy)benzene?
The IUPAC name of 1-chloro-4-(2-chloro-2-methyl-3-nitrosobutoxy)benzene (CID 21316477) is 1-chloro-4-(2-chloro-2-methyl-3-nitrosobutoxy)benzene.
What is the SMILES notation for 1-chloro-4-(2-chloro-2-methyl-3-nitrosobutoxy)benzene?
The canonical SMILES for 1-chloro-4-(2-chloro-2-methyl-3-nitrosobutoxy)benzene is CC(N=O)C(C)(Cl)COc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(2-chloro-2-methyl-3-nitrosobutoxy)benzene?
The InChIKey is SJYMQWVEKWVTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO2/c1-8(14-15)11(2,13)7-16-10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-chloro-4-(2-chloro-2-methyl-3-nitrosobutoxy)benzene?
1-chloro-4-(2-chloro-2-methyl-3-nitrosobutoxy)benzene has a molecular weight of 262.14 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2-chloro-2-methyl-3-nitrosobutoxy)benzene is sourced from PubChem (CID 21316477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).