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

C11H9BrN2O3 — CID 170466965

IUPAC3-(4-bromobut-1-ynyl)-5-nitrobenzamide
SMILESNC(=O)c1cc(C#CCCBr)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H9BrN2O3/c12-4-2-1-3-8-5-9(11(13)15)7-10(6-8)14(16)17/h5-7H,2,4H2,(H2,13,15)
InChIKeyKHOYVFFNTSXMKJ-UHFFFAOYSA-N
MW297.11 g/mol
LogP1.83
Rot. Bonds3

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

3-(4-bromobut-1-ynyl)-5-nitrobenzamide (PubChem CID 170466965) has the molecular formula C11H9BrN2O3 and a molecular weight of 297.11 g/mol. Its IUPAC name is 3-(4-bromobut-1-ynyl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-(4-bromobut-1-ynyl)-5-nitrobenzamide
PubChem CID170466965
Molecular FormulaC11H9BrN2O3
Molecular Weight297.11 g/mol
Exact Mass295.98
IUPAC Name3-(4-bromobut-1-ynyl)-5-nitrobenzamide
SMILESNC(=O)c1cc(C#CCCBr)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H9BrN2O3/c12-4-2-1-3-8-5-9(11(13)15)7-10(6-8)14(16)17/h5-7H,2,4H2,(H2,13,15)
InChIKeyKHOYVFFNTSXMKJ-UHFFFAOYSA-N
XLogP1.83
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.11
LogP ≤ 51.83
H-Bond Donors ≤ 51
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

methyl 4-(3-carbamoyl-5-nitrophenyl)but-3-ynoate
CID 170470353
1-(4-bromobut-1-ynyl)-3-fluoro-5-nitrobenzene
CID 170466504
3-(4-bromobut-1-ynyl)-5-nitrobenzonitrile
CID 170466703
3,5-dinitrobenzamide;hydrochloride
CID 172864761
methyl 3-(4-amino-4-oxobut-1-ynyl)-5-nitrobenzoate
CID 170473985
3-(3-bromo-1,2-dihydroxypropyl)-5-nitrobenzamide
CID 171860886
5-(4-bromobut-1-ynyl)-2-nitrobenzoic acid
CID 170466974
5-(4-bromobut-1-ynyl)-2-hydroxy-3-nitrobenzaldehyde
CID 170466979
1-(4-chlorobut-1-ynyl)-3-methoxy-5-nitrobenzene
CID 170468394
5-(4-bromobut-1-ynyl)-2-hydroxybenzamide
CID 170466528
1-[4-(4-bromobut-1-ynyl)-3-nitrophenyl]ethanone
CID 170466996
4-[2-(4-nitrophenyl)ethynyl]benzamide
CID 175807940

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromobut-1-ynyl)-5-nitrobenzamide?
The IUPAC name of 3-(4-bromobut-1-ynyl)-5-nitrobenzamide (CID 170466965) is 3-(4-bromobut-1-ynyl)-5-nitrobenzamide.
What is the SMILES notation for 3-(4-bromobut-1-ynyl)-5-nitrobenzamide?
The canonical SMILES for 3-(4-bromobut-1-ynyl)-5-nitrobenzamide is NC(=O)c1cc(C#CCCBr)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-bromobut-1-ynyl)-5-nitrobenzamide?
The InChIKey is KHOYVFFNTSXMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O3/c12-4-2-1-3-8-5-9(11(13)15)7-10(6-8)14(16)17/h5-7H,2,4H2,(H2,13,15).
What are the key properties of 3-(4-bromobut-1-ynyl)-5-nitrobenzamide?
3-(4-bromobut-1-ynyl)-5-nitrobenzamide has a molecular weight of 297.11 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobut-1-ynyl)-5-nitrobenzamide is sourced from PubChem (CID 170466965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).