N-(2-bromopropyl)-3-cyanobenzamide

C11H11BrN2O — CID 114308516

IUPACN-(2-bromopropyl)-3-cyanobenzamide
SMILESCC(Br)CNC(=O)c1cccc(C#N)c1
InChIInChI=1S/C11H11BrN2O/c1-8(12)7-14-11(15)10-4-2-3-9(5-10)6-13/h2-5,8H,7H2,1H3,(H,14,15)
InChIKeyLXYMTCWVRYBESK-UHFFFAOYSA-N
MW267.13 g/mol
LogP2.07
Rot. Bonds3

About N-(2-bromopropyl)-3-cyanobenzamide

N-(2-bromopropyl)-3-cyanobenzamide (PubChem CID 114308516) has the molecular formula C11H11BrN2O and a molecular weight of 267.13 g/mol. Its IUPAC name is N-(2-bromopropyl)-3-cyanobenzamide.

Molecular Properties

Compound NameN-(2-bromopropyl)-3-cyanobenzamide
PubChem CID114308516
Molecular FormulaC11H11BrN2O
Molecular Weight267.13 g/mol
Exact Mass266.01
IUPAC NameN-(2-bromopropyl)-3-cyanobenzamide
SMILESCC(Br)CNC(=O)c1cccc(C#N)c1
InChIInChI=1S/C11H11BrN2O/c1-8(12)7-14-11(15)10-4-2-3-9(5-10)6-13/h2-5,8H,7H2,1H3,(H,14,15)
InChIKeyLXYMTCWVRYBESK-UHFFFAOYSA-N
XLogP2.07
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.13
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-cyano-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102906072
3-cyano-N-(2-ethoxypropyl)benzamide
CID 113241599
5-[(3-cyanobenzoyl)amino]-4-methylpentanoic acid
CID 82009055
N-(2-bromopropyl)-3-methylbenzamide
CID 114308795
3-cyano-N-(2-oxopropyl)benzamide
CID 64997343
2-amino-3-[(3-cyanobenzoyl)amino]propanoic acid
CID 67154339
N-(2-bromopropyl)-3-iodobenzamide
CID 114308846
3-cyano-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]benzamide
CID 51941970
N-(5-bromo-4-methylpentyl)-3-cyanobenzamide
CID 106157456
3-cyano-N-(2-cyclopropyl-2-hydroxyethyl)benzamide
CID 63294478
3-cyano-N-(2-methoxyethyl)benzamide
CID 24698142
3-cyano-N-[2-(2-hydroxyethyl)pentyl]benzamide
CID 103722738

Frequently Asked Questions

What is the IUPAC name of N-(2-bromopropyl)-3-cyanobenzamide?
The IUPAC name of N-(2-bromopropyl)-3-cyanobenzamide (CID 114308516) is N-(2-bromopropyl)-3-cyanobenzamide.
What is the SMILES notation for N-(2-bromopropyl)-3-cyanobenzamide?
The canonical SMILES for N-(2-bromopropyl)-3-cyanobenzamide is CC(Br)CNC(=O)c1cccc(C#N)c1.
What is the InChIKey of N-(2-bromopropyl)-3-cyanobenzamide?
The InChIKey is LXYMTCWVRYBESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O/c1-8(12)7-14-11(15)10-4-2-3-9(5-10)6-13/h2-5,8H,7H2,1H3,(H,14,15).
What are the key properties of N-(2-bromopropyl)-3-cyanobenzamide?
N-(2-bromopropyl)-3-cyanobenzamide has a molecular weight of 267.13 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromopropyl)-3-cyanobenzamide is sourced from PubChem (CID 114308516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).