3-amino-5-bromo-2-(3-cyanophenyl)benzonitrile

C14H8BrN3 — CID 69072765

IUPAC3-amino-5-bromo-2-(3-cyanophenyl)benzonitrile
SMILESN#Cc1cccc(-c2c(N)cc(Br)cc2C#N)c1
InChIInChI=1S/C14H8BrN3/c15-12-5-11(8-17)14(13(18)6-12)10-3-1-2-9(4-10)7-16/h1-6H,18H2
InChIKeySQYULIIMSKMOCH-UHFFFAOYSA-N
MW298.14 g/mol
LogP3.44
Rot. Bonds1

About 3-amino-5-bromo-2-(3-cyanophenyl)benzonitrile

3-amino-5-bromo-2-(3-cyanophenyl)benzonitrile (PubChem CID 69072765) has the molecular formula C14H8BrN3 and a molecular weight of 298.14 g/mol. Its IUPAC name is 3-amino-5-bromo-2-(3-cyanophenyl)benzonitrile.

Molecular Properties

Compound Name3-amino-5-bromo-2-(3-cyanophenyl)benzonitrile
PubChem CID69072765
Molecular FormulaC14H8BrN3
Molecular Weight298.14 g/mol
Exact Mass296.99
IUPAC Name3-amino-5-bromo-2-(3-cyanophenyl)benzonitrile
SMILESN#Cc1cccc(-c2c(N)cc(Br)cc2C#N)c1
InChIInChI=1S/C14H8BrN3/c15-12-5-11(8-17)14(13(18)6-12)10-3-1-2-9(4-10)7-16/h1-6H,18H2
InChIKeySQYULIIMSKMOCH-UHFFFAOYSA-N
XLogP3.44
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 153317641
3-(2,6-difluorophenyl)benzonitrile
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2-(3-phenylphenyl)benzene-1,3,5-tricarbonitrile
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3-amino-2-[3-(trifluoromethyl)phenyl]benzonitrile
CID 134630743
2-[2-(3-cyanophenyl)-4,5-bis(4-cyanophenyl)-3,6-diphenylphenyl]benzonitrile
CID 176917660
3-(2-amino-5-bromobenzoyl)benzonitrile
CID 23078646
3-(2-amino-4-fluorophenyl)benzonitrile
CID 107626378
3-amino-5-bromo-2-hydroxybenzonitrile
CID 58597163
3-(4-amino-3-pyridinyl)benzonitrile
CID 79004011
3-(5-bromo-4-methylthiophen-2-yl)benzonitrile
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3-(3,5-difluoro-4-pyridinyl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-2-(3-cyanophenyl)benzonitrile?
The IUPAC name of 3-amino-5-bromo-2-(3-cyanophenyl)benzonitrile (CID 69072765) is 3-amino-5-bromo-2-(3-cyanophenyl)benzonitrile.
What is the SMILES notation for 3-amino-5-bromo-2-(3-cyanophenyl)benzonitrile?
The canonical SMILES for 3-amino-5-bromo-2-(3-cyanophenyl)benzonitrile is N#Cc1cccc(-c2c(N)cc(Br)cc2C#N)c1.
What is the InChIKey of 3-amino-5-bromo-2-(3-cyanophenyl)benzonitrile?
The InChIKey is SQYULIIMSKMOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrN3/c15-12-5-11(8-17)14(13(18)6-12)10-3-1-2-9(4-10)7-16/h1-6H,18H2.
What are the key properties of 3-amino-5-bromo-2-(3-cyanophenyl)benzonitrile?
3-amino-5-bromo-2-(3-cyanophenyl)benzonitrile has a molecular weight of 298.14 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-2-(3-cyanophenyl)benzonitrile is sourced from PubChem (CID 69072765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).