3-bromo-4-(pyrrol-1-ylamino)benzonitrile

C11H8BrN3 — CID 82809934

IUPAC3-bromo-4-(pyrrol-1-ylamino)benzonitrile
SMILESN#Cc1ccc(Nn2cccc2)c(Br)c1
InChIInChI=1S/C11H8BrN3/c12-10-7-9(8-13)3-4-11(10)14-15-5-1-2-6-15/h1-7,14H
InChIKeyULLKGHIDRANOJG-UHFFFAOYSA-N
MW262.11 g/mol
LogP3.00
Rot. Bonds2

About 3-bromo-4-(pyrrol-1-ylamino)benzonitrile

3-bromo-4-(pyrrol-1-ylamino)benzonitrile (PubChem CID 82809934) has the molecular formula C11H8BrN3 and a molecular weight of 262.11 g/mol. Its IUPAC name is 3-bromo-4-(pyrrol-1-ylamino)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(pyrrol-1-ylamino)benzonitrile
PubChem CID82809934
Molecular FormulaC11H8BrN3
Molecular Weight262.11 g/mol
Exact Mass260.99
IUPAC Name3-bromo-4-(pyrrol-1-ylamino)benzonitrile
SMILESN#Cc1ccc(Nn2cccc2)c(Br)c1
InChIInChI=1S/C11H8BrN3/c12-10-7-9(8-13)3-4-11(10)14-15-5-1-2-6-15/h1-7,14H
InChIKeyULLKGHIDRANOJG-UHFFFAOYSA-N
XLogP3.00
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.11
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(pyrrol-1-ylamino)benzonitrile?
The IUPAC name of 3-bromo-4-(pyrrol-1-ylamino)benzonitrile (CID 82809934) is 3-bromo-4-(pyrrol-1-ylamino)benzonitrile.
What is the SMILES notation for 3-bromo-4-(pyrrol-1-ylamino)benzonitrile?
The canonical SMILES for 3-bromo-4-(pyrrol-1-ylamino)benzonitrile is N#Cc1ccc(Nn2cccc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(pyrrol-1-ylamino)benzonitrile?
The InChIKey is ULLKGHIDRANOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3/c12-10-7-9(8-13)3-4-11(10)14-15-5-1-2-6-15/h1-7,14H.
What are the key properties of 3-bromo-4-(pyrrol-1-ylamino)benzonitrile?
3-bromo-4-(pyrrol-1-ylamino)benzonitrile has a molecular weight of 262.11 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(pyrrol-1-ylamino)benzonitrile is sourced from PubChem (CID 82809934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).