2-(4-bromo-2-nitrophenyl)-1H-pyrrole-3-carbonitrile

C11H6BrN3O2 — CID 157023031

IUPAC2-(4-bromo-2-nitrophenyl)-1H-pyrrole-3-carbonitrile
SMILESN#Cc1cc[nH]c1-c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H6BrN3O2/c12-8-1-2-9(10(5-8)15(16)17)11-7(6-13)3-4-14-11/h1-5,14H
InChIKeyBOIXKBPPMZVEJJ-UHFFFAOYSA-N
MW292.09 g/mol
LogP3.22
Rot. Bonds2

About 2-(4-bromo-2-nitrophenyl)-1H-pyrrole-3-carbonitrile

2-(4-bromo-2-nitrophenyl)-1H-pyrrole-3-carbonitrile (PubChem CID 157023031) has the molecular formula C11H6BrN3O2 and a molecular weight of 292.09 g/mol. Its IUPAC name is 2-(4-bromo-2-nitrophenyl)-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-(4-bromo-2-nitrophenyl)-1H-pyrrole-3-carbonitrile
PubChem CID157023031
Molecular FormulaC11H6BrN3O2
Molecular Weight292.09 g/mol
Exact Mass290.96
IUPAC Name2-(4-bromo-2-nitrophenyl)-1H-pyrrole-3-carbonitrile
SMILESN#Cc1cc[nH]c1-c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H6BrN3O2/c12-8-1-2-9(10(5-8)15(16)17)11-7(6-13)3-4-14-11/h1-5,14H
InChIKeyBOIXKBPPMZVEJJ-UHFFFAOYSA-N
XLogP3.22
TPSA82.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.09
LogP ≤ 53.22
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-2-(4-bromo-2-nitrophenoxy)benzonitrile
CID 114891071
5-bromo-2-chloro-3-nitrobenzonitrile
CID 131345438
4-bromo-1-(2-chlorophenyl)-2-nitrobenzene
CID 147124448
4-(5-bromo-N-methyl-2-nitroanilino)benzonitrile
CID 65341813
4-bromo-1-(4-bromo-6,6-dinitrocyclohexa-1,3-dien-1-yl)-2-nitrobenzene
CID 142790671
4,5-dibromo-2-nitrobenzonitrile
CID 165358777
5-bromo-2-[4-chloro-2-(trifluoromethyl)phenyl]-3-nitrobenzonitrile
CID 91326647
21-(4-bromo-2-nitrophenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 138728383
4-(4-bromo-2-cyanophenoxy)-3-nitrobenzonitrile
CID 115694814
(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile
CID 126371455
4-bromo-1-[(4-bromo-2-nitrophenyl)diselanyl]-2-nitrobenzene
CID 140870774
4-bromo-2-cyano-6-nitrobenzoic acid
CID 118821970

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-nitrophenyl)-1H-pyrrole-3-carbonitrile?
The IUPAC name of 2-(4-bromo-2-nitrophenyl)-1H-pyrrole-3-carbonitrile (CID 157023031) is 2-(4-bromo-2-nitrophenyl)-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 2-(4-bromo-2-nitrophenyl)-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 2-(4-bromo-2-nitrophenyl)-1H-pyrrole-3-carbonitrile is N#Cc1cc[nH]c1-c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-bromo-2-nitrophenyl)-1H-pyrrole-3-carbonitrile?
The InChIKey is BOIXKBPPMZVEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrN3O2/c12-8-1-2-9(10(5-8)15(16)17)11-7(6-13)3-4-14-11/h1-5,14H.
What are the key properties of 2-(4-bromo-2-nitrophenyl)-1H-pyrrole-3-carbonitrile?
2-(4-bromo-2-nitrophenyl)-1H-pyrrole-3-carbonitrile has a molecular weight of 292.09 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-nitrophenyl)-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 157023031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).