N-(1-bromopropan-2-yl)-4-cyanobenzamide

C11H11BrN2O — CID 114310444

IUPACN-(1-bromopropan-2-yl)-4-cyanobenzamide
SMILESCC(CBr)NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C11H11BrN2O/c1-8(6-12)14-11(15)10-4-2-9(7-13)3-5-10/h2-5,8H,6H2,1H3,(H,14,15)
InChIKeyKUCOFQBIEDGGIB-UHFFFAOYSA-N
MW267.13 g/mol
LogP2.07
Rot. Bonds3

About N-(1-bromopropan-2-yl)-4-cyanobenzamide

N-(1-bromopropan-2-yl)-4-cyanobenzamide (PubChem CID 114310444) has the molecular formula C11H11BrN2O and a molecular weight of 267.13 g/mol. Its IUPAC name is N-(1-bromopropan-2-yl)-4-cyanobenzamide.

Molecular Properties

Compound NameN-(1-bromopropan-2-yl)-4-cyanobenzamide
PubChem CID114310444
Molecular FormulaC11H11BrN2O
Molecular Weight267.13 g/mol
Exact Mass266.01
IUPAC NameN-(1-bromopropan-2-yl)-4-cyanobenzamide
SMILESCC(CBr)NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C11H11BrN2O/c1-8(6-12)14-11(15)10-4-2-9(7-13)3-5-10/h2-5,8H,6H2,1H3,(H,14,15)
InChIKeyKUCOFQBIEDGGIB-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

N-(5-bromopentan-2-yl)-4-cyanobenzamide
CID 114316388
4-cyano-N-[5-(diethylamino)pentan-2-yl]benzamide
CID 24708648
N-(1-bromopropan-2-yl)-4-chlorobenzamide
CID 114310647
N-but-3-en-2-yl-4-cyanobenzamide
CID 115692147
4-cyano-N-[(2S)-4-(furan-2-yl)butan-2-yl]benzamide
CID 9141737
4-cyano-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 43010261
N-(2-aminopropyl)-4-cyanobenzamide
CID 63732512
N-[1-(4-chlorophenyl)ethyl]-4-cyanobenzamide
CID 4823964
4-chloro-N-[1-(4-cyanophenyl)ethyl]benzamide
CID 47161757
methyl 2-[(4-cyanobenzoyl)amino]butanoate
CID 113252769
N-(1-bromopropan-2-yl)naphthalene-2-carboxamide
CID 114310701
N-[3-(bromomethyl)pentan-3-yl]-4-cyanobenzamide
CID 113275769

Frequently Asked Questions

What is the IUPAC name of N-(1-bromopropan-2-yl)-4-cyanobenzamide?
The IUPAC name of N-(1-bromopropan-2-yl)-4-cyanobenzamide (CID 114310444) is N-(1-bromopropan-2-yl)-4-cyanobenzamide.
What is the SMILES notation for N-(1-bromopropan-2-yl)-4-cyanobenzamide?
The canonical SMILES for N-(1-bromopropan-2-yl)-4-cyanobenzamide is CC(CBr)NC(=O)c1ccc(C#N)cc1.
What is the InChIKey of N-(1-bromopropan-2-yl)-4-cyanobenzamide?
The InChIKey is KUCOFQBIEDGGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O/c1-8(6-12)14-11(15)10-4-2-9(7-13)3-5-10/h2-5,8H,6H2,1H3,(H,14,15).
What are the key properties of N-(1-bromopropan-2-yl)-4-cyanobenzamide?
N-(1-bromopropan-2-yl)-4-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-(1-bromopropan-2-yl)-4-cyanobenzamide is sourced from PubChem (CID 114310444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).