1-(3-bromo-3-cyclopentylpropyl)-3-nitrobenzene

C14H18BrNO2 — CID 113390423

IUPAC1-(3-bromo-3-cyclopentylpropyl)-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(CCC(Br)C2CCCC2)c1
InChIInChI=1S/C14H18BrNO2/c15-14(12-5-1-2-6-12)9-8-11-4-3-7-13(10-11)16(17)18/h3-4,7,10,12,14H,1-2,5-6,8-9H2
InChIKeyDGBLYBABMYIQDE-UHFFFAOYSA-N
MW312.21 g/mol
LogP4.48
Rot. Bonds5

About 1-(3-bromo-3-cyclopentylpropyl)-3-nitrobenzene

1-(3-bromo-3-cyclopentylpropyl)-3-nitrobenzene (PubChem CID 113390423) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 1-(3-bromo-3-cyclopentylpropyl)-3-nitrobenzene.

Molecular Properties

Compound Name1-(3-bromo-3-cyclopentylpropyl)-3-nitrobenzene
PubChem CID113390423
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name1-(3-bromo-3-cyclopentylpropyl)-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(CCC(Br)C2CCCC2)c1
InChIInChI=1S/C14H18BrNO2/c15-14(12-5-1-2-6-12)9-8-11-4-3-7-13(10-11)16(17)18/h3-4,7,10,12,14H,1-2,5-6,8-9H2
InChIKeyDGBLYBABMYIQDE-UHFFFAOYSA-N
XLogP4.48
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-3-(3-nitrophenyl)propan-1-ol
CID 63354561
1-cyclopropyl-3-(3-nitrophenyl)-N-propylpropan-1-amine
CID 63355258
2-[2-(3-nitrophenyl)ethyl]pyrrolidine
CID 104703830
1,1,1-trifluoro-4-(3-nitrophenyl)butan-2-amine
CID 117047387
1-(2-cyclohex-3-en-1-ylethyl)-3-nitrobenzene
CID 90317395
1-(2-iodoethyl)-3-nitrobenzene
CID 53237888
1-(cyclohexyloxymethyl)-3-nitrobenzene
CID 11264832
1-N,2-N-bis[(3-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040610
O-[2-(3-nitrophenyl)ethyl]hydroxylamine
CID 67062828
(S)-cyclopentyl-(3-nitrophenyl)methanamine
CID 131494278
(R)-cyclopentyl-(3-nitrophenyl)methanamine
CID 130054477
CID 157363920
CID 157363920

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-3-cyclopentylpropyl)-3-nitrobenzene?
The IUPAC name of 1-(3-bromo-3-cyclopentylpropyl)-3-nitrobenzene (CID 113390423) is 1-(3-bromo-3-cyclopentylpropyl)-3-nitrobenzene.
What is the SMILES notation for 1-(3-bromo-3-cyclopentylpropyl)-3-nitrobenzene?
The canonical SMILES for 1-(3-bromo-3-cyclopentylpropyl)-3-nitrobenzene is O=[N+]([O-])c1cccc(CCC(Br)C2CCCC2)c1.
What is the InChIKey of 1-(3-bromo-3-cyclopentylpropyl)-3-nitrobenzene?
The InChIKey is DGBLYBABMYIQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c15-14(12-5-1-2-6-12)9-8-11-4-3-7-13(10-11)16(17)18/h3-4,7,10,12,14H,1-2,5-6,8-9H2.
What are the key properties of 1-(3-bromo-3-cyclopentylpropyl)-3-nitrobenzene?
1-(3-bromo-3-cyclopentylpropyl)-3-nitrobenzene has a molecular weight of 312.21 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-3-cyclopentylpropyl)-3-nitrobenzene is sourced from PubChem (CID 113390423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).