1-[(2-bromocyclohexyl)methyl]-4-nitrobenzene

C13H16BrNO2 — CID 63471047

IUPAC1-[(2-bromocyclohexyl)methyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(CC2CCCCC2Br)cc1
InChIInChI=1S/C13H16BrNO2/c14-13-4-2-1-3-11(13)9-10-5-7-12(8-6-10)15(16)17/h5-8,11,13H,1-4,9H2
InChIKeyKIOHMPOLZFRNNO-UHFFFAOYSA-N
MW298.18 g/mol
LogP4.09
Rot. Bonds3

About 1-[(2-bromocyclohexyl)methyl]-4-nitrobenzene

1-[(2-bromocyclohexyl)methyl]-4-nitrobenzene (PubChem CID 63471047) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 1-[(2-bromocyclohexyl)methyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[(2-bromocyclohexyl)methyl]-4-nitrobenzene
PubChem CID63471047
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name1-[(2-bromocyclohexyl)methyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(CC2CCCCC2Br)cc1
InChIInChI=1S/C13H16BrNO2/c14-13-4-2-1-3-11(13)9-10-5-7-12(8-6-10)15(16)17/h5-8,11,13H,1-4,9H2
InChIKeyKIOHMPOLZFRNNO-UHFFFAOYSA-N
XLogP4.09
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 54.09
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

cis-(1R,2S)-2-[(4-nitrophenyl)methyl]cyclohexan-1-ol
CID 22878261
1-[(2-chlorocyclohexyl)methyl]-4-nitrobenzene
CID 55207732
1-chloro-2-[(4-nitrophenyl)methyl]cycloheptane
CID 63459674
1-bromo-2-[(2-bromo-4-nitrophenyl)methyl]cycloheptane
CID 63472397
1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-4-nitrobenzene
CID 63471669
1-[(2-methylidenecyclohexyl)methyl]-4-nitrobenzene
CID 54399752
2-bromo-1-[(2-bromocyclohexyl)methyl]-3-nitrobenzene
CID 114048915
(2S)-2-[(4-nitrophenyl)methyl]azetidine
CID 118903404
(2S)-2-[(4-nitrophenyl)methyl]aziridine
CID 89033647
3-[(4-nitrophenyl)methyl]-azacyclotridecane
CID 57083773
N-(2-bromocyclohexyl)-4-nitrobenzenesulfonamide
CID 106441050
1-N,2-N-bis[(4-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040612

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromocyclohexyl)methyl]-4-nitrobenzene?
The IUPAC name of 1-[(2-bromocyclohexyl)methyl]-4-nitrobenzene (CID 63471047) is 1-[(2-bromocyclohexyl)methyl]-4-nitrobenzene.
What is the SMILES notation for 1-[(2-bromocyclohexyl)methyl]-4-nitrobenzene?
The canonical SMILES for 1-[(2-bromocyclohexyl)methyl]-4-nitrobenzene is O=[N+]([O-])c1ccc(CC2CCCCC2Br)cc1.
What is the InChIKey of 1-[(2-bromocyclohexyl)methyl]-4-nitrobenzene?
The InChIKey is KIOHMPOLZFRNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c14-13-4-2-1-3-11(13)9-10-5-7-12(8-6-10)15(16)17/h5-8,11,13H,1-4,9H2.
What are the key properties of 1-[(2-bromocyclohexyl)methyl]-4-nitrobenzene?
1-[(2-bromocyclohexyl)methyl]-4-nitrobenzene has a molecular weight of 298.18 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromocyclohexyl)methyl]-4-nitrobenzene is sourced from PubChem (CID 63471047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).