4-bromo-2-(cyclohex-2-en-1-ylamino)benzonitrile

C13H13BrN2 — CID 107908502

IUPAC4-bromo-2-(cyclohex-2-en-1-ylamino)benzonitrile
SMILESN#Cc1ccc(Br)cc1NC1C=CCCC1
InChIInChI=1S/C13H13BrN2/c14-11-7-6-10(9-15)13(8-11)16-12-4-2-1-3-5-12/h2,4,6-8,12,16H,1,3,5H2
InChIKeyQNZVUBNWDZVTLD-UHFFFAOYSA-N
MW277.16 g/mol
LogP3.84
Rot. Bonds2

About 4-bromo-2-(cyclohex-2-en-1-ylamino)benzonitrile

4-bromo-2-(cyclohex-2-en-1-ylamino)benzonitrile (PubChem CID 107908502) has the molecular formula C13H13BrN2 and a molecular weight of 277.16 g/mol. Its IUPAC name is 4-bromo-2-(cyclohex-2-en-1-ylamino)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(cyclohex-2-en-1-ylamino)benzonitrile
PubChem CID107908502
Molecular FormulaC13H13BrN2
Molecular Weight277.16 g/mol
Exact Mass276.03
IUPAC Name4-bromo-2-(cyclohex-2-en-1-ylamino)benzonitrile
SMILESN#Cc1ccc(Br)cc1NC1C=CCCC1
InChIInChI=1S/C13H13BrN2/c14-11-7-6-10(9-15)13(8-11)16-12-4-2-1-3-5-12/h2,4,6-8,12,16H,1,3,5H2
InChIKeyQNZVUBNWDZVTLD-UHFFFAOYSA-N
XLogP3.84
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.16
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[(1R,6S)-2-bicyclo[4.1.0]heptanyl]amino]-4-bromobenzonitrile
CID 112740196
2-(5-bromo-2-cyanoanilino)cyclopentane-1-carboxylic acid
CID 114901056
4-bromo-2-[(2-hydroxycyclohexyl)amino]benzonitrile
CID 114905279
(2E)-N-(5-bromo-2-chlorophenyl)cyclooct-2-en-1-amine
CID 114227821
2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromobenzonitrile
CID 102738833
4-bromo-2-[(2,2-dimethylcyclopentyl)amino]benzonitrile
CID 114902013
3-(5-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid
CID 114900998
2-(8-azabicyclo[3.2.1]octan-3-ylamino)-4-bromobenzonitrile
CID 114905423
4-bromo-2-[[1-(cyanomethyl)piperidin-4-yl]amino]benzonitrile
CID 114901231
4-bromo-2-(methylamino)benzonitrile
CID 24903089
4-bromo-2-[(3-methoxycyclobutyl)amino]benzonitrile
CID 107797765
4-bromo-2-(hydroxyamino)benzonitrile
CID 130500579

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(cyclohex-2-en-1-ylamino)benzonitrile?
The IUPAC name of 4-bromo-2-(cyclohex-2-en-1-ylamino)benzonitrile (CID 107908502) is 4-bromo-2-(cyclohex-2-en-1-ylamino)benzonitrile.
What is the SMILES notation for 4-bromo-2-(cyclohex-2-en-1-ylamino)benzonitrile?
The canonical SMILES for 4-bromo-2-(cyclohex-2-en-1-ylamino)benzonitrile is N#Cc1ccc(Br)cc1NC1C=CCCC1.
What is the InChIKey of 4-bromo-2-(cyclohex-2-en-1-ylamino)benzonitrile?
The InChIKey is QNZVUBNWDZVTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2/c14-11-7-6-10(9-15)13(8-11)16-12-4-2-1-3-5-12/h2,4,6-8,12,16H,1,3,5H2.
What are the key properties of 4-bromo-2-(cyclohex-2-en-1-ylamino)benzonitrile?
4-bromo-2-(cyclohex-2-en-1-ylamino)benzonitrile has a molecular weight of 277.16 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(cyclohex-2-en-1-ylamino)benzonitrile is sourced from PubChem (CID 107908502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).