5-bromo-2-chloro-3-nitrobenzonitrile

C7H2BrClN2O2 — CID 131345438

IUPAC5-bromo-2-chloro-3-nitrobenzonitrile
SMILESN#Cc1cc(Br)cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C7H2BrClN2O2/c8-5-1-4(3-10)7(9)6(2-5)11(12)13/h1-2H
InChIKeyBFBIYUXXRIYYIG-UHFFFAOYSA-N
MW261.46 g/mol
LogP2.88
Rot. Bonds1

About 5-bromo-2-chloro-3-nitrobenzonitrile

5-bromo-2-chloro-3-nitrobenzonitrile (PubChem CID 131345438) has the molecular formula C7H2BrClN2O2 and a molecular weight of 261.46 g/mol. Its IUPAC name is 5-bromo-2-chloro-3-nitrobenzonitrile.

Molecular Properties

Compound Name5-bromo-2-chloro-3-nitrobenzonitrile
PubChem CID131345438
Molecular FormulaC7H2BrClN2O2
Molecular Weight261.46 g/mol
Exact Mass259.90
IUPAC Name5-bromo-2-chloro-3-nitrobenzonitrile
SMILESN#Cc1cc(Br)cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C7H2BrClN2O2/c8-5-1-4(3-10)7(9)6(2-5)11(12)13/h1-2H
InChIKeyBFBIYUXXRIYYIG-UHFFFAOYSA-N
XLogP2.88
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.46
LogP ≤ 52.88
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

2-chloro-3,5-dinitrobenzonitrile
CID 4257451
2-chloro-3,5-dinitrobenzonitrile;3,5-dinitrobenzonitrile
CID 89389493
2-(aminomethyl)-5-bromo-3-nitrobenzonitrile
CID 171014884
4-bromo-2-cyano-6-nitrobenzoic acid
CID 118821970
2-amino-4-bromo-6-nitrobenzonitrile
CID 171014490
2,6-dichloro-3,5-dinitrobenzonitrile
CID 154236492
2-chloro-5-(difluoromethoxy)-3-nitrobenzonitrile
CID 19779377
5-bromo-2-chloro-3-nitrobenzoic acid
CID 22403367
4,5-dibromo-2-nitrobenzonitrile
CID 165358777
4-chloro-5-nitrobenzene-1,2-dicarbonitrile
CID 18931016
5-bromo-2-[4-chloro-2-(trifluoromethyl)phenyl]-3-nitrobenzonitrile
CID 91326647
5-bromo-2-(4-bromo-2-nitrophenoxy)benzonitrile
CID 114891071

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-3-nitrobenzonitrile?
The IUPAC name of 5-bromo-2-chloro-3-nitrobenzonitrile (CID 131345438) is 5-bromo-2-chloro-3-nitrobenzonitrile.
What is the SMILES notation for 5-bromo-2-chloro-3-nitrobenzonitrile?
The canonical SMILES for 5-bromo-2-chloro-3-nitrobenzonitrile is N#Cc1cc(Br)cc([N+](=O)[O-])c1Cl.
What is the InChIKey of 5-bromo-2-chloro-3-nitrobenzonitrile?
The InChIKey is BFBIYUXXRIYYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2BrClN2O2/c8-5-1-4(3-10)7(9)6(2-5)11(12)13/h1-2H.
What are the key properties of 5-bromo-2-chloro-3-nitrobenzonitrile?
5-bromo-2-chloro-3-nitrobenzonitrile has a molecular weight of 261.46 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-3-nitrobenzonitrile is sourced from PubChem (CID 131345438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).