2-bromo-1-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-nitrobenzene

C16H21Br2NO2 — CID 63472821

IUPAC2-bromo-1-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-nitrobenzene
SMILESCC(C)C1CCC(Br)C(Cc2ccc([N+](=O)[O-])cc2Br)C1
InChIInChI=1S/C16H21Br2NO2/c1-10(2)11-4-6-15(17)13(7-11)8-12-3-5-14(19(20)21)9-16(12)18/h3,5,9-11,13,15H,4,6-8H2,1-2H3
InChIKeyVMCYYQDRSMEKDH-UHFFFAOYSA-N
MW419.16 g/mol
LogP5.74
Rot. Bonds4

About 2-bromo-1-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-nitrobenzene

2-bromo-1-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-nitrobenzene (PubChem CID 63472821) has the molecular formula C16H21Br2NO2 and a molecular weight of 419.16 g/mol. Its IUPAC name is 2-bromo-1-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-nitrobenzene.

Molecular Properties

Compound Name2-bromo-1-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-nitrobenzene
PubChem CID63472821
Molecular FormulaC16H21Br2NO2
Molecular Weight419.16 g/mol
Exact Mass416.99
IUPAC Name2-bromo-1-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-nitrobenzene
SMILESCC(C)C1CCC(Br)C(Cc2ccc([N+](=O)[O-])cc2Br)C1
InChIInChI=1S/C16H21Br2NO2/c1-10(2)11-4-6-15(17)13(7-11)8-12-3-5-14(19(20)21)9-16(12)18/h3,5,9-11,13,15H,4,6-8H2,1-2H3
InChIKeyVMCYYQDRSMEKDH-UHFFFAOYSA-N
XLogP5.74
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.16
LogP ≤ 55.74
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-bromo-2-[(2-bromo-4-nitrophenyl)methyl]cycloheptane
CID 63472397
2-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-chloro-1-nitrobenzene
CID 79556177
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
4-[(2-bromo-4-nitrophenyl)methyl]thiolan-3-ol
CID 83190380
4-[(2-bromo-4-nitrophenyl)methyl]-N-methylthiolan-3-amine
CID 83196191
2-[(2-bromo-4-nitrophenyl)methyl]-N-propylcyclohexan-1-amine
CID 63399835
N-[(2-bromo-4-nitrophenyl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine
CID 116652387
(2S)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039906
(2R)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039432
1-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-2-nitrobenzene
CID 63470537
3-(2-bromo-4-nitrophenyl)-1-cyclopropyl-N-propylpropan-1-amine
CID 63354973
N-[2-(2-bromo-4-nitrophenyl)ethyl]-2-methylpropan-1-amine
CID 55085491

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-nitrobenzene?
The IUPAC name of 2-bromo-1-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-nitrobenzene (CID 63472821) is 2-bromo-1-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-nitrobenzene.
What is the SMILES notation for 2-bromo-1-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-nitrobenzene?
The canonical SMILES for 2-bromo-1-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-nitrobenzene is CC(C)C1CCC(Br)C(Cc2ccc([N+](=O)[O-])cc2Br)C1.
What is the InChIKey of 2-bromo-1-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-nitrobenzene?
The InChIKey is VMCYYQDRSMEKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Br2NO2/c1-10(2)11-4-6-15(17)13(7-11)8-12-3-5-14(19(20)21)9-16(12)18/h3,5,9-11,13,15H,4,6-8H2,1-2H3.
What are the key properties of 2-bromo-1-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-nitrobenzene?
2-bromo-1-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-nitrobenzene has a molecular weight of 419.16 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-nitrobenzene is sourced from PubChem (CID 63472821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).