4-(2,2-dibromoethenyl)-3-nitrobenzonitrile

C9H4Br2N2O2 — CID 91619868

IUPAC4-(2,2-dibromoethenyl)-3-nitrobenzonitrile
SMILESN#Cc1ccc(C=C(Br)Br)c([N+](=O)[O-])c1
InChIInChI=1S/C9H4Br2N2O2/c10-9(11)4-7-2-1-6(5-12)3-8(7)13(14)15/h1-4H
InChIKeyWRCOHCJYPMXJQC-UHFFFAOYSA-N
MW331.95 g/mol
LogP3.55
Rot. Bonds2

About 4-(2,2-dibromoethenyl)-3-nitrobenzonitrile

4-(2,2-dibromoethenyl)-3-nitrobenzonitrile (PubChem CID 91619868) has the molecular formula C9H4Br2N2O2 and a molecular weight of 331.95 g/mol. Its IUPAC name is 4-(2,2-dibromoethenyl)-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(2,2-dibromoethenyl)-3-nitrobenzonitrile
PubChem CID91619868
Molecular FormulaC9H4Br2N2O2
Molecular Weight331.95 g/mol
Exact Mass329.86
IUPAC Name4-(2,2-dibromoethenyl)-3-nitrobenzonitrile
SMILESN#Cc1ccc(C=C(Br)Br)c([N+](=O)[O-])c1
InChIInChI=1S/C9H4Br2N2O2/c10-9(11)4-7-2-1-6(5-12)3-8(7)13(14)15/h1-4H
InChIKeyWRCOHCJYPMXJQC-UHFFFAOYSA-N
XLogP3.55
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.95
LogP ≤ 53.55
H-Bond Donors ≤ 50
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

3-nitro-4-(4-oxobut-1-enyl)benzonitrile
CID 170482454
4-amino-3-nitrobenzonitrile
CID 595901
ethyl 3-(4-cyano-2-nitrophenyl)prop-2-enoate
CID 57056686
sodium 3-nitro-4-sulfanylbenzonitrile
CID 23676650
4-cyano-2-nitrobenzenesulfinic acid
CID 165449916
4-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]-3-nitrobenzonitrile
CID 3506919
4-chloro-3-nitrobenzonitrile;ethane
CID 143546279
3-amino-4-nitrobenzonitrile
CID 11491982
4-(difluoromethyl)-3-nitrobenzonitrile
CID 96536478
4-(dichloromethyl)-3-nitrobenzonitrile
CID 14468232
(Z)-3-(4-hydroxy-2-nitrophenyl)-2-(4-hydroxyphenyl)prop-2-enenitrile
CID 25027688
4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-nitrobenzonitrile
CID 102735480

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dibromoethenyl)-3-nitrobenzonitrile?
The IUPAC name of 4-(2,2-dibromoethenyl)-3-nitrobenzonitrile (CID 91619868) is 4-(2,2-dibromoethenyl)-3-nitrobenzonitrile.
What is the SMILES notation for 4-(2,2-dibromoethenyl)-3-nitrobenzonitrile?
The canonical SMILES for 4-(2,2-dibromoethenyl)-3-nitrobenzonitrile is N#Cc1ccc(C=C(Br)Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2,2-dibromoethenyl)-3-nitrobenzonitrile?
The InChIKey is WRCOHCJYPMXJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Br2N2O2/c10-9(11)4-7-2-1-6(5-12)3-8(7)13(14)15/h1-4H.
What are the key properties of 4-(2,2-dibromoethenyl)-3-nitrobenzonitrile?
4-(2,2-dibromoethenyl)-3-nitrobenzonitrile has a molecular weight of 331.95 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dibromoethenyl)-3-nitrobenzonitrile is sourced from PubChem (CID 91619868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).