1-bromo-2-[(2-bromo-4-nitrophenyl)methyl]cycloheptane

C14H17Br2NO2 — CID 63472397

IUPAC1-bromo-2-[(2-bromo-4-nitrophenyl)methyl]cycloheptane
SMILESO=[N+]([O-])c1ccc(CC2CCCCCC2Br)c(Br)c1
InChIInChI=1S/C14H17Br2NO2/c15-13-5-3-1-2-4-10(13)8-11-6-7-12(17(18)19)9-14(11)16/h6-7,9-10,13H,1-5,8H2
InChIKeyDMCGZRTVORWLCE-UHFFFAOYSA-N
MW391.10 g/mol
LogP5.24
Rot. Bonds3

About 1-bromo-2-[(2-bromo-4-nitrophenyl)methyl]cycloheptane

1-bromo-2-[(2-bromo-4-nitrophenyl)methyl]cycloheptane (PubChem CID 63472397) has the molecular formula C14H17Br2NO2 and a molecular weight of 391.10 g/mol. Its IUPAC name is 1-bromo-2-[(2-bromo-4-nitrophenyl)methyl]cycloheptane.

Molecular Properties

Compound Name1-bromo-2-[(2-bromo-4-nitrophenyl)methyl]cycloheptane
PubChem CID63472397
Molecular FormulaC14H17Br2NO2
Molecular Weight391.10 g/mol
Exact Mass388.96
IUPAC Name1-bromo-2-[(2-bromo-4-nitrophenyl)methyl]cycloheptane
SMILESO=[N+]([O-])c1ccc(CC2CCCCCC2Br)c(Br)c1
InChIInChI=1S/C14H17Br2NO2/c15-13-5-3-1-2-4-10(13)8-11-6-7-12(17(18)19)9-14(11)16/h6-7,9-10,13H,1-5,8H2
InChIKeyDMCGZRTVORWLCE-UHFFFAOYSA-N
XLogP5.24
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.10
LogP ≤ 55.24
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

2-bromo-1-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-nitrobenzene
CID 63472821
1-[(2-bromocyclohexyl)methyl]-4-nitrobenzene
CID 63471047
2-[(2-bromo-4-nitrophenyl)methyl]-N-propylcyclohexan-1-amine
CID 63399835
4-[(2-bromo-4-nitrophenyl)methyl]thiolan-3-ol
CID 83190380
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
2-bromo-1-[(2-bromocyclohexyl)methyl]-3-nitrobenzene
CID 114048915
N-[(2-bromo-4-nitrophenyl)methyl]-1-(2-methylcyclohexyl)methanamine
CID 63492255
4-[(2-bromo-4-nitrophenyl)methyl]-N-methylthiolan-3-amine
CID 83196191
1-[(2-bromo-4-nitrophenyl)methyl]cyclobutan-1-amine
CID 65196727
2-[(4-bromo-2-nitrophenyl)methyl]cycloheptan-1-amine
CID 114381996
(2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperidine
CID 95910894
2-[(2-bromo-4-nitrophenyl)methyl-cyclopentylamino]ethanol
CID 62013900

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[(2-bromo-4-nitrophenyl)methyl]cycloheptane?
The IUPAC name of 1-bromo-2-[(2-bromo-4-nitrophenyl)methyl]cycloheptane (CID 63472397) is 1-bromo-2-[(2-bromo-4-nitrophenyl)methyl]cycloheptane.
What is the SMILES notation for 1-bromo-2-[(2-bromo-4-nitrophenyl)methyl]cycloheptane?
The canonical SMILES for 1-bromo-2-[(2-bromo-4-nitrophenyl)methyl]cycloheptane is O=[N+]([O-])c1ccc(CC2CCCCCC2Br)c(Br)c1.
What is the InChIKey of 1-bromo-2-[(2-bromo-4-nitrophenyl)methyl]cycloheptane?
The InChIKey is DMCGZRTVORWLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2NO2/c15-13-5-3-1-2-4-10(13)8-11-6-7-12(17(18)19)9-14(11)16/h6-7,9-10,13H,1-5,8H2.
What are the key properties of 1-bromo-2-[(2-bromo-4-nitrophenyl)methyl]cycloheptane?
1-bromo-2-[(2-bromo-4-nitrophenyl)methyl]cycloheptane has a molecular weight of 391.10 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[(2-bromo-4-nitrophenyl)methyl]cycloheptane is sourced from PubChem (CID 63472397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).