3-bromo-N-hex-5-ynyl-5-nitrobenzamide

C13H13BrN2O3 — CID 113267943

IUPAC3-bromo-N-hex-5-ynyl-5-nitrobenzamide
SMILESC#CCCCCNC(=O)c1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H13BrN2O3/c1-2-3-4-5-6-15-13(17)10-7-11(14)9-12(8-10)16(18)19/h1,7-9H,3-6H2,(H,15,17)
InChIKeyYIQJMIVROPTIHK-UHFFFAOYSA-N
MW325.16 g/mol
LogP2.89
Rot. Bonds6

About 3-bromo-N-hex-5-ynyl-5-nitrobenzamide

3-bromo-N-hex-5-ynyl-5-nitrobenzamide (PubChem CID 113267943) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is 3-bromo-N-hex-5-ynyl-5-nitrobenzamide.

Molecular Properties

Compound Name3-bromo-N-hex-5-ynyl-5-nitrobenzamide
PubChem CID113267943
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name3-bromo-N-hex-5-ynyl-5-nitrobenzamide
SMILESC#CCCCCNC(=O)c1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H13BrN2O3/c1-2-3-4-5-6-15-13(17)10-7-11(14)9-12(8-10)16(18)19/h1,7-9H,3-6H2,(H,15,17)
InChIKeyYIQJMIVROPTIHK-UHFFFAOYSA-N
XLogP2.89
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-bromo-N-(6-hydroxyhexyl)-5-nitrobenzamide
CID 103919327
N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200
3-bromo-5-chloro-N-hex-5-ynylbenzamide
CID 103827024
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
3-bromo-5-fluoro-N-pent-4-ynylbenzamide
CID 103708770
N-dodecyl-3,5-dinitrobenzamide
CID 3416063
3,5-dinitro-N-undecylbenzamide
CID 5056221
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
2,3-dichloro-N-hex-5-ynyl-5-nitrobenzamide
CID 106211244
5-bromo-N-pent-4-ynylpyridine-3-carboxamide
CID 103709015
3-bromo-N-[(2R)-2-hydroxypropyl]-5-nitrobenzamide
CID 83032262
3,4-dichloro-5-nitro-N-pent-4-ynylbenzamide
CID 103714368

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-hex-5-ynyl-5-nitrobenzamide?
The IUPAC name of 3-bromo-N-hex-5-ynyl-5-nitrobenzamide (CID 113267943) is 3-bromo-N-hex-5-ynyl-5-nitrobenzamide.
What is the SMILES notation for 3-bromo-N-hex-5-ynyl-5-nitrobenzamide?
The canonical SMILES for 3-bromo-N-hex-5-ynyl-5-nitrobenzamide is C#CCCCCNC(=O)c1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-bromo-N-hex-5-ynyl-5-nitrobenzamide?
The InChIKey is YIQJMIVROPTIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-2-3-4-5-6-15-13(17)10-7-11(14)9-12(8-10)16(18)19/h1,7-9H,3-6H2,(H,15,17).
What are the key properties of 3-bromo-N-hex-5-ynyl-5-nitrobenzamide?
3-bromo-N-hex-5-ynyl-5-nitrobenzamide has a molecular weight of 325.16 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-hex-5-ynyl-5-nitrobenzamide is sourced from PubChem (CID 113267943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).