4-bromo-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-nitroaniline

C14H19BrN2O2 — CID 29030722

IUPAC4-bromo-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-nitroaniline
SMILESC[C@H]1[C@@H](Nc2ccc(Br)cc2[N+](=O)[O-])CCC[C@@H]1C
InChIInChI=1S/C14H19BrN2O2/c1-9-4-3-5-12(10(9)2)16-13-7-6-11(15)8-14(13)17(18)19/h6-10,12,16H,3-5H2,1-2H3/t9-,10+,12-/m0/s1
InChIKeyAORRGNLGSCKYGR-UMNHJUIQSA-N
MW327.22 g/mol
LogP4.59
Rot. Bonds3

About 4-bromo-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-nitroaniline

4-bromo-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-nitroaniline (PubChem CID 29030722) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 4-bromo-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-nitroaniline
PubChem CID29030722
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name4-bromo-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-nitroaniline
SMILESC[C@H]1[C@@H](Nc2ccc(Br)cc2[N+](=O)[O-])CCC[C@@H]1C
InChIInChI=1S/C14H19BrN2O2/c1-9-4-3-5-12(10(9)2)16-13-7-6-11(15)8-14(13)17(18)19/h6-10,12,16H,3-5H2,1-2H3/t9-,10+,12-/m0/s1
InChIKeyAORRGNLGSCKYGR-UMNHJUIQSA-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

5-bromo-N-(2,3-dimethylcyclohexyl)-2-nitroaniline
CID 65341865
4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-nitrobenzenesulfonamide
CID 11938968
N-(2,3-dimethylcyclohexyl)-2-nitroaniline
CID 43078427
N-(4-bromo-2-nitrophenyl)-2-methylthian-3-amine
CID 79957032
3-bromo-N-(2,3-dimethylcyclohexyl)-4-nitroaniline
CID 82862272
5-bromo-N-(2-methylcyclohexyl)-2-nitroaniline
CID 65341912
trans-(1R,2S)-2-(4-bromo-2-nitroanilino)cyclopentane-1-carbonitrile
CID 96525958
4-bromo-2-chloro-N-(2,3-dimethylcyclohexyl)aniline
CID 64761795
5-bromo-4-fluoro-N-(2-methylcyclopentyl)-2-nitroaniline
CID 116737141
4-[(2-methylcyclohexyl)amino]-3-nitrobenzaldehyde
CID 78907044
(1R,2R,6R,7R)-4-[4-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124775356
5-bromo-N-(2-methylcyclopropyl)-2-nitroaniline
CID 65341327

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-nitroaniline?
The IUPAC name of 4-bromo-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-nitroaniline (CID 29030722) is 4-bromo-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-nitroaniline.
What is the SMILES notation for 4-bromo-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-nitroaniline?
The canonical SMILES for 4-bromo-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-nitroaniline is C[C@H]1[C@@H](Nc2ccc(Br)cc2[N+](=O)[O-])CCC[C@@H]1C.
What is the InChIKey of 4-bromo-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-nitroaniline?
The InChIKey is AORRGNLGSCKYGR-UMNHJUIQSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-9-4-3-5-12(10(9)2)16-13-7-6-11(15)8-14(13)17(18)19/h6-10,12,16H,3-5H2,1-2H3/t9-,10+,12-/m0/s1.
What are the key properties of 4-bromo-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-nitroaniline?
4-bromo-N-[(1S,2R,3S)-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 4-bromo-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-nitroaniline is sourced from PubChem (CID 29030722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).