2-[[(1R,6S)-2-bicyclo[4.1.0]heptanyl]amino]-4-bromobenzonitrile

C14H15BrN2 — CID 112740196

IUPAC2-[[(1R,6S)-2-bicyclo[4.1.0]heptanyl]amino]-4-bromobenzonitrile
SMILESN#Cc1ccc(Br)cc1NC1CCC[C@H]2C[C@@H]12
InChIInChI=1S/C14H15BrN2/c15-11-5-4-10(8-16)14(7-11)17-13-3-1-2-9-6-12(9)13/h4-5,7,9,12-13,17H,1-3,6H2/t9-,12+,13?/m0/s1
InChIKeyJIIFAQKVHLQDQH-XAWKZAOJSA-N
MW291.19 g/mol
LogP3.92
Rot. Bonds2

About 2-[[(1R,6S)-2-bicyclo[4.1.0]heptanyl]amino]-4-bromobenzonitrile

2-[[(1R,6S)-2-bicyclo[4.1.0]heptanyl]amino]-4-bromobenzonitrile (PubChem CID 112740196) has the molecular formula C14H15BrN2 and a molecular weight of 291.19 g/mol. Its IUPAC name is 2-[[(1R,6S)-2-bicyclo[4.1.0]heptanyl]amino]-4-bromobenzonitrile.

Molecular Properties

Compound Name2-[[(1R,6S)-2-bicyclo[4.1.0]heptanyl]amino]-4-bromobenzonitrile
PubChem CID112740196
Molecular FormulaC14H15BrN2
Molecular Weight291.19 g/mol
Exact Mass290.04
IUPAC Name2-[[(1R,6S)-2-bicyclo[4.1.0]heptanyl]amino]-4-bromobenzonitrile
SMILESN#Cc1ccc(Br)cc1NC1CCC[C@H]2C[C@@H]12
InChIInChI=1S/C14H15BrN2/c15-11-5-4-10(8-16)14(7-11)17-13-3-1-2-9-6-12(9)13/h4-5,7,9,12-13,17H,1-3,6H2/t9-,12+,13?/m0/s1
InChIKeyJIIFAQKVHLQDQH-XAWKZAOJSA-N
XLogP3.92
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.19
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[[(1R,6S)-2-bicyclo[4.1.0]heptanyl]amino]-4-bromobenzonitrile with MolForge

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Related Compounds

4-bromo-2-[(2-hydroxycyclohexyl)amino]benzonitrile
CID 114905279
2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromobenzonitrile
CID 102738833
2-(5-bromo-2-cyanoanilino)cyclopentane-1-carboxylic acid
CID 114901056
4-bromo-2-(cyclohex-2-en-1-ylamino)benzonitrile
CID 107908502
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-[(2,2-dimethylcyclopentyl)amino]benzonitrile
CID 114902013
4-bromo-2-[(3-methoxycyclobutyl)amino]benzonitrile
CID 107797765
2-[[2-(aminomethyl)cyclopentyl]amino]-5-bromobenzonitrile
CID 82707820
5-bromo-2-[(2-pyrrolidin-2-ylcyclohexyl)amino]benzonitrile
CID 82692143
4-bromo-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]benzonitrile
CID 107797663
2-[(2-aminocyclopropyl)amino]-5-bromobenzonitrile
CID 114893877

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,6S)-2-bicyclo[4.1.0]heptanyl]amino]-4-bromobenzonitrile?
The IUPAC name of 2-[[(1R,6S)-2-bicyclo[4.1.0]heptanyl]amino]-4-bromobenzonitrile (CID 112740196) is 2-[[(1R,6S)-2-bicyclo[4.1.0]heptanyl]amino]-4-bromobenzonitrile.
What is the SMILES notation for 2-[[(1R,6S)-2-bicyclo[4.1.0]heptanyl]amino]-4-bromobenzonitrile?
The canonical SMILES for 2-[[(1R,6S)-2-bicyclo[4.1.0]heptanyl]amino]-4-bromobenzonitrile is N#Cc1ccc(Br)cc1NC1CCC[C@H]2C[C@@H]12.
What is the InChIKey of 2-[[(1R,6S)-2-bicyclo[4.1.0]heptanyl]amino]-4-bromobenzonitrile?
The InChIKey is JIIFAQKVHLQDQH-XAWKZAOJSA-N. The full InChI is InChI=1S/C14H15BrN2/c15-11-5-4-10(8-16)14(7-11)17-13-3-1-2-9-6-12(9)13/h4-5,7,9,12-13,17H,1-3,6H2/t9-,12+,13?/m0/s1.
What are the key properties of 2-[[(1R,6S)-2-bicyclo[4.1.0]heptanyl]amino]-4-bromobenzonitrile?
2-[[(1R,6S)-2-bicyclo[4.1.0]heptanyl]amino]-4-bromobenzonitrile has a molecular weight of 291.19 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,6S)-2-bicyclo[4.1.0]heptanyl]amino]-4-bromobenzonitrile is sourced from PubChem (CID 112740196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).