(NE)-N-[5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-2,2-dimethylcyclopentylidene]hydroxylamine

C17H23BrClNO3 — CID 135296720

IUPAC(NE)-N-[5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-2,2-dimethylcyclopentylidene]hydroxylamine
SMILESCOCCCOc1cc(C2CCC(C)(C)/C2=N/O)c(Br)cc1Cl
InChIInChI=1S/C17H23BrClNO3/c1-17(2)6-5-11(16(17)20-21)12-9-15(14(19)10-13(12)18)23-8-4-7-22-3/h9-11,21H,4-8H2,1-3H3/b20-16+
InChIKeyXYOGDHDFPDWWCE-CAPFRKAQSA-N
MW404.73 g/mol
LogP5.25
Rot. Bonds6

About (NE)-N-[5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-2,2-dimethylcyclopentylidene]hydroxylamine

(NE)-N-[5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-2,2-dimethylcyclopentylidene]hydroxylamine (PubChem CID 135296720) has the molecular formula C17H23BrClNO3 and a molecular weight of 404.73 g/mol. Its IUPAC name is (NE)-N-[5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-2,2-dimethylcyclopentylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-2,2-dimethylcyclopentylidene]hydroxylamine
PubChem CID135296720
Molecular FormulaC17H23BrClNO3
Molecular Weight404.73 g/mol
Exact Mass403.05
IUPAC Name(NE)-N-[5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-2,2-dimethylcyclopentylidene]hydroxylamine
SMILESCOCCCOc1cc(C2CCC(C)(C)/C2=N/O)c(Br)cc1Cl
InChIInChI=1S/C17H23BrClNO3/c1-17(2)6-5-11(16(17)20-21)12-9-15(14(19)10-13(12)18)23-8-4-7-22-3/h9-11,21H,4-8H2,1-3H3/b20-16+
InChIKeyXYOGDHDFPDWWCE-CAPFRKAQSA-N
XLogP5.25
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.73
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-2,2-dimethyl-1-nitrosopyrrolidine
CID 135296683
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
ethyl 1-[2,2-bis(acetyloxymethyl)-5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]pyrrolidin-1-yl]-4-oxopyridine-3-carboxylate
CID 140905890
[4-chloro-3-(3-methoxypropoxy)phenyl]methanol
CID 70333908
5-[2-bromo-5-(3-methoxypropoxy)-4-phenylmethoxyphenyl]-2,2-dimethyl-1-nitrosopyrrolidine
CID 135297112
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
3-chloro-2-(3-methoxypropoxy)-7,8,9,10,11,11a-hexahydro-6aH-cyclohepta[c]isoquinoline
CID 126538018
4-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane
CID 70933192
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
2-bromo-1-(3-methoxypropoxy)-4-methylbenzene
CID 60778653

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-2,2-dimethylcyclopentylidene]hydroxylamine?
The IUPAC name of (NE)-N-[5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-2,2-dimethylcyclopentylidene]hydroxylamine (CID 135296720) is (NE)-N-[5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-2,2-dimethylcyclopentylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-2,2-dimethylcyclopentylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-2,2-dimethylcyclopentylidene]hydroxylamine is COCCCOc1cc(C2CCC(C)(C)/C2=N/O)c(Br)cc1Cl.
What is the InChIKey of (NE)-N-[5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-2,2-dimethylcyclopentylidene]hydroxylamine?
The InChIKey is XYOGDHDFPDWWCE-CAPFRKAQSA-N. The full InChI is InChI=1S/C17H23BrClNO3/c1-17(2)6-5-11(16(17)20-21)12-9-15(14(19)10-13(12)18)23-8-4-7-22-3/h9-11,21H,4-8H2,1-3H3/b20-16+.
What are the key properties of (NE)-N-[5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-2,2-dimethylcyclopentylidene]hydroxylamine?
(NE)-N-[5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-2,2-dimethylcyclopentylidene]hydroxylamine has a molecular weight of 404.73 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-2,2-dimethylcyclopentylidene]hydroxylamine is sourced from PubChem (CID 135296720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).