3-(4-bromobut-1-ynyl)-5-nitrobenzonitrile

C11H7BrN2O2 — CID 170466703

IUPAC3-(4-bromobut-1-ynyl)-5-nitrobenzonitrile
SMILESN#Cc1cc(C#CCCBr)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H7BrN2O2/c12-4-2-1-3-9-5-10(8-13)7-11(6-9)14(15)16/h5-7H,2,4H2
InChIKeyLBWQPHJTFAWEQV-UHFFFAOYSA-N
MW279.09 g/mol
LogP2.60
Rot. Bonds2

About 3-(4-bromobut-1-ynyl)-5-nitrobenzonitrile

3-(4-bromobut-1-ynyl)-5-nitrobenzonitrile (PubChem CID 170466703) has the molecular formula C11H7BrN2O2 and a molecular weight of 279.09 g/mol. Its IUPAC name is 3-(4-bromobut-1-ynyl)-5-nitrobenzonitrile.

Molecular Properties

Compound Name3-(4-bromobut-1-ynyl)-5-nitrobenzonitrile
PubChem CID170466703
Molecular FormulaC11H7BrN2O2
Molecular Weight279.09 g/mol
Exact Mass277.97
IUPAC Name3-(4-bromobut-1-ynyl)-5-nitrobenzonitrile
SMILESN#Cc1cc(C#CCCBr)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H7BrN2O2/c12-4-2-1-3-9-5-10(8-13)7-11(6-9)14(15)16/h5-7H,2,4H2
InChIKeyLBWQPHJTFAWEQV-UHFFFAOYSA-N
XLogP2.60
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.09
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromobut-1-ynyl)-3-fluoro-5-nitrobenzene
CID 170466504
3-(4-bromobut-1-ynyl)-5-nitrobenzamide
CID 170466965
3,5-dinitrobenzonitrile
CID 20062
2-(4-bromobut-1-ynyl)-5-nitrobenzaldehyde
CID 170466779
1-(4-chlorobut-1-ynyl)-3-methoxy-5-nitrobenzene
CID 170468394
5-(4-bromobut-1-ynyl)-2-hydroxy-3-nitrobenzaldehyde
CID 170466979
3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-5-nitrobenzonitrile
CID 54584297
5-(4-bromobut-1-ynyl)-2-chloro-3-nitropyridine
CID 170466432
5-(4-bromobut-1-ynyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 170466063
3-(3-cyanoprop-1-enyl)-5-nitrobenzonitrile
CID 170800296
5-(4-bromobut-1-ynyl)-2-nitrobenzoic acid
CID 170466974
5-(4-bromobut-1-ynyl)-2-methylbenzonitrile
CID 170466107

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromobut-1-ynyl)-5-nitrobenzonitrile?
The IUPAC name of 3-(4-bromobut-1-ynyl)-5-nitrobenzonitrile (CID 170466703) is 3-(4-bromobut-1-ynyl)-5-nitrobenzonitrile.
What is the SMILES notation for 3-(4-bromobut-1-ynyl)-5-nitrobenzonitrile?
The canonical SMILES for 3-(4-bromobut-1-ynyl)-5-nitrobenzonitrile is N#Cc1cc(C#CCCBr)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-bromobut-1-ynyl)-5-nitrobenzonitrile?
The InChIKey is LBWQPHJTFAWEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN2O2/c12-4-2-1-3-9-5-10(8-13)7-11(6-9)14(15)16/h5-7H,2,4H2.
What are the key properties of 3-(4-bromobut-1-ynyl)-5-nitrobenzonitrile?
3-(4-bromobut-1-ynyl)-5-nitrobenzonitrile has a molecular weight of 279.09 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobut-1-ynyl)-5-nitrobenzonitrile is sourced from PubChem (CID 170466703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).