5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-2,2-dimethyl-1-nitrosopyrrolidine

C16H22BrClN2O3 — CID 135296683

IUPAC5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-2,2-dimethyl-1-nitrosopyrrolidine
SMILESCOCCCOc1cc(C2CCC(C)(C)N2N=O)c(Br)cc1Cl
InChIInChI=1S/C16H22BrClN2O3/c1-16(2)6-5-14(20(16)19-21)11-9-15(13(18)10-12(11)17)23-8-4-7-22-3/h9-10,14H,4-8H2,1-3H3
InChIKeyXFSLREABFPYDBP-UHFFFAOYSA-N
MW405.72 g/mol
LogP5.11
Rot. Bonds7

About 5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-2,2-dimethyl-1-nitrosopyrrolidine

5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-2,2-dimethyl-1-nitrosopyrrolidine (PubChem CID 135296683) has the molecular formula C16H22BrClN2O3 and a molecular weight of 405.72 g/mol. Its IUPAC name is 5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-2,2-dimethyl-1-nitrosopyrrolidine.

Molecular Properties

Compound Name5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-2,2-dimethyl-1-nitrosopyrrolidine
PubChem CID135296683
Molecular FormulaC16H22BrClN2O3
Molecular Weight405.72 g/mol
Exact Mass404.05
IUPAC Name5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-2,2-dimethyl-1-nitrosopyrrolidine
SMILESCOCCCOc1cc(C2CCC(C)(C)N2N=O)c(Br)cc1Cl
InChIInChI=1S/C16H22BrClN2O3/c1-16(2)6-5-14(20(16)19-21)11-9-15(13(18)10-12(11)17)23-8-4-7-22-3/h9-10,14H,4-8H2,1-3H3
InChIKeyXFSLREABFPYDBP-UHFFFAOYSA-N
XLogP5.11
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.72
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Related Compounds

5-[2-bromo-5-(3-methoxypropoxy)-4-phenylmethoxyphenyl]-2,2-dimethyl-1-nitrosopyrrolidine
CID 135297112
(NE)-N-[5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-2,2-dimethylcyclopentylidene]hydroxylamine
CID 135296720
(5S)-5-(2-bromo-4-chloro-5-phenylmethoxyphenyl)-2,2-dimethylpyrrolidin-1-amine
CID 135290299
ethyl 1-[2,2-bis(acetyloxymethyl)-5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]pyrrolidin-1-yl]-4-oxopyridine-3-carboxylate
CID 140905890
7-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-1,2,3a,9b-tetrahydrocyclopenta[c]isoquinoline
CID 130338749
(9bS)-7-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-1,2,3a,9b-tetrahydrocyclopenta[c]isoquinoline
CID 130354864
methyl (2R,6R)-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate
CID 158007616
(12bS)-10-chloro-11-(3-methoxypropoxy)-7-oxospiro[1,2,4a,12b-tetrahydropyrrolo[1,2-f]phenanthridine-3,1'-cyclopropane]-6-carboxylic acid
CID 146175315
(5R)-9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-14-oxo-1,2-diazatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaene-15-carboxylic acid;9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-14-oxo-1,2-diazatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaene-15-carboxylic acid
CID 161221735
10-chloro-9-(3-methoxypropoxy)-15-oxospiro[1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-16-carboxylic acid
CID 163542018
8-chloro-14-(dihydroxymethyl)-7-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-5,7,9,11,14-pentaen-13-one
CID 163688117
9,10-bis(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 135296712

Frequently Asked Questions

What is the IUPAC name of 5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-2,2-dimethyl-1-nitrosopyrrolidine?
The IUPAC name of 5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-2,2-dimethyl-1-nitrosopyrrolidine (CID 135296683) is 5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-2,2-dimethyl-1-nitrosopyrrolidine.
What is the SMILES notation for 5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-2,2-dimethyl-1-nitrosopyrrolidine?
The canonical SMILES for 5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-2,2-dimethyl-1-nitrosopyrrolidine is COCCCOc1cc(C2CCC(C)(C)N2N=O)c(Br)cc1Cl.
What is the InChIKey of 5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-2,2-dimethyl-1-nitrosopyrrolidine?
The InChIKey is XFSLREABFPYDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrClN2O3/c1-16(2)6-5-14(20(16)19-21)11-9-15(13(18)10-12(11)17)23-8-4-7-22-3/h9-10,14H,4-8H2,1-3H3.
What are the key properties of 5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-2,2-dimethyl-1-nitrosopyrrolidine?
5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-2,2-dimethyl-1-nitrosopyrrolidine has a molecular weight of 405.72 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-2,2-dimethyl-1-nitrosopyrrolidine is sourced from PubChem (CID 135296683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).