4-bromo-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide

C14H16BrN3O3 — CID 60659981

IUPAC4-bromo-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide
SMILESCC(C)CN(CCC#N)C(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C14H16BrN3O3/c1-10(2)9-17(7-3-6-16)14(19)11-4-5-12(15)13(8-11)18(20)21/h4-5,8,10H,3,7,9H2,1-2H3
InChIKeyBSIWQCAUQKOSAE-UHFFFAOYSA-N
MW354.20 g/mol
LogP3.37
Rot. Bonds6

About 4-bromo-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide

4-bromo-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide (PubChem CID 60659981) has the molecular formula C14H16BrN3O3 and a molecular weight of 354.20 g/mol. Its IUPAC name is 4-bromo-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide
PubChem CID60659981
Molecular FormulaC14H16BrN3O3
Molecular Weight354.20 g/mol
Exact Mass353.04
IUPAC Name4-bromo-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide
SMILESCC(C)CN(CCC#N)C(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C14H16BrN3O3/c1-10(2)9-17(7-3-6-16)14(19)11-4-5-12(15)13(8-11)18(20)21/h4-5,8,10H,3,7,9H2,1-2H3
InChIKeyBSIWQCAUQKOSAE-UHFFFAOYSA-N
XLogP3.37
TPSA87.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide
CID 60699382
N-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)-2-nitrobenzamide
CID 61050993
N-(2-cyanoethyl)-4-(dimethylamino)-N-(2-methylpropyl)benzamide
CID 60654474
4-amino-N-(2-cyanoethyl)-N-ethyl-3-nitrobenzamide
CID 62161602
4-bromo-N,N-dibutyl-3-nitrobenzamide
CID 43244140
4-amino-N-(2-cyanoethyl)-3-hydroxy-N-(2-methylpropyl)benzamide
CID 107074624
4-bromo-N-(2-cyanoethyl)-3-nitrobenzamide
CID 60659323
N-(2-cyanoethyl)-N-ethyl-3-methyl-4-nitrobenzamide
CID 54993104
4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-nitrobenzamide
CID 103188589
N-(2-cyanoethyl)-N-(2-methylpropyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 60699391
N-(2-cyanoethyl)-3-iodo-N-(2-methylpropyl)benzamide
CID 60654556
2-bromo-N-(2-cyanoethyl)-N-(2-methylpropyl)benzamide
CID 60654639

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide?
The IUPAC name of 4-bromo-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide (CID 60659981) is 4-bromo-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide.
What is the SMILES notation for 4-bromo-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide?
The canonical SMILES for 4-bromo-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide is CC(C)CN(CCC#N)C(=O)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide?
The InChIKey is BSIWQCAUQKOSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O3/c1-10(2)9-17(7-3-6-16)14(19)11-4-5-12(15)13(8-11)18(20)21/h4-5,8,10H,3,7,9H2,1-2H3.
What are the key properties of 4-bromo-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide?
4-bromo-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide has a molecular weight of 354.20 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide is sourced from PubChem (CID 60659981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).