5-bromo-N-(2,3-dimethylcyclohexyl)-2-nitroaniline

C14H19BrN2O2 — CID 65341865

IUPAC5-bromo-N-(2,3-dimethylcyclohexyl)-2-nitroaniline
SMILESCC1CCCC(Nc2cc(Br)ccc2[N+](=O)[O-])C1C
InChIInChI=1S/C14H19BrN2O2/c1-9-4-3-5-12(10(9)2)16-13-8-11(15)6-7-14(13)17(18)19/h6-10,12,16H,3-5H2,1-2H3
InChIKeyCHRCDBIEILYGAW-UHFFFAOYSA-N
MW327.22 g/mol
LogP4.59
Rot. Bonds3

About 5-bromo-N-(2,3-dimethylcyclohexyl)-2-nitroaniline

5-bromo-N-(2,3-dimethylcyclohexyl)-2-nitroaniline (PubChem CID 65341865) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 5-bromo-N-(2,3-dimethylcyclohexyl)-2-nitroaniline.

Molecular Properties

Compound Name5-bromo-N-(2,3-dimethylcyclohexyl)-2-nitroaniline
PubChem CID65341865
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name5-bromo-N-(2,3-dimethylcyclohexyl)-2-nitroaniline
SMILESCC1CCCC(Nc2cc(Br)ccc2[N+](=O)[O-])C1C
InChIInChI=1S/C14H19BrN2O2/c1-9-4-3-5-12(10(9)2)16-13-8-11(15)6-7-14(13)17(18)19/h6-10,12,16H,3-5H2,1-2H3
InChIKeyCHRCDBIEILYGAW-UHFFFAOYSA-N
XLogP4.59
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-nitroaniline
CID 29030722
5-bromo-N-(2-methylcyclohexyl)-2-nitroaniline
CID 65341912
5-bromo-N-(2-methylcyclopropyl)-2-nitroaniline
CID 65341327
N-(2,3-dimethylcyclohexyl)-2-nitroaniline
CID 43078427
3-bromo-N-(2,3-dimethylcyclohexyl)-4-nitroaniline
CID 82862272
1-N-(2,3-dimethylcyclohexyl)-4-nitrobenzene-1,3-diamine
CID 106748927
4-bromo-2-chloro-N-(2,3-dimethylcyclohexyl)aniline
CID 64761795
4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-nitrobenzenesulfonamide
CID 11938968
5-chloro-N-(2-methylcyclohexyl)-2-nitroaniline
CID 43686013
5-bromo-4-fluoro-N-(2-methylcyclopentyl)-2-nitroaniline
CID 116737141
6-[(2,3-dimethylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile
CID 103471178
N-(4-bromo-2-nitrophenyl)-2-methylthian-3-amine
CID 79957032

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2,3-dimethylcyclohexyl)-2-nitroaniline?
The IUPAC name of 5-bromo-N-(2,3-dimethylcyclohexyl)-2-nitroaniline (CID 65341865) is 5-bromo-N-(2,3-dimethylcyclohexyl)-2-nitroaniline.
What is the SMILES notation for 5-bromo-N-(2,3-dimethylcyclohexyl)-2-nitroaniline?
The canonical SMILES for 5-bromo-N-(2,3-dimethylcyclohexyl)-2-nitroaniline is CC1CCCC(Nc2cc(Br)ccc2[N+](=O)[O-])C1C.
What is the InChIKey of 5-bromo-N-(2,3-dimethylcyclohexyl)-2-nitroaniline?
The InChIKey is CHRCDBIEILYGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-9-4-3-5-12(10(9)2)16-13-8-11(15)6-7-14(13)17(18)19/h6-10,12,16H,3-5H2,1-2H3.
What are the key properties of 5-bromo-N-(2,3-dimethylcyclohexyl)-2-nitroaniline?
5-bromo-N-(2,3-dimethylcyclohexyl)-2-nitroaniline has a molecular weight of 327.22 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2,3-dimethylcyclohexyl)-2-nitroaniline is sourced from PubChem (CID 65341865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).