4-bromo-N-[cyano(prop-2-ynoxy)methyl]benzamide

C12H9BrN2O2 — CID 13489209

IUPAC4-bromo-N-[cyano(prop-2-ynoxy)methyl]benzamide
SMILESC#CCOC(C#N)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H9BrN2O2/c1-2-7-17-11(8-14)15-12(16)9-3-5-10(13)6-4-9/h1,3-6,11H,7H2,(H,15,16)
InChIKeyBGWZZOBCPMSANK-UHFFFAOYSA-N
MW293.12 g/mol
LogP1.68
Rot. Bonds4

About 4-bromo-N-[cyano(prop-2-ynoxy)methyl]benzamide

4-bromo-N-[cyano(prop-2-ynoxy)methyl]benzamide (PubChem CID 13489209) has the molecular formula C12H9BrN2O2 and a molecular weight of 293.12 g/mol. Its IUPAC name is 4-bromo-N-[cyano(prop-2-ynoxy)methyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[cyano(prop-2-ynoxy)methyl]benzamide
PubChem CID13489209
Molecular FormulaC12H9BrN2O2
Molecular Weight293.12 g/mol
Exact Mass291.98
IUPAC Name4-bromo-N-[cyano(prop-2-ynoxy)methyl]benzamide
SMILESC#CCOC(C#N)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H9BrN2O2/c1-2-7-17-11(8-14)15-12(16)9-3-5-10(13)6-4-9/h1,3-6,11H,7H2,(H,15,16)
InChIKeyBGWZZOBCPMSANK-UHFFFAOYSA-N
XLogP1.68
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.12
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-bromo-N-[cyano(prop-2-ynoxy)methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate
CID 8880507
3,4-dichloro-N-[cyano(ethoxy)methyl]benzamide
CID 131860579
methyl (3R)-3-[(4-bromobenzoyl)amino]butanoate
CID 25139378
N-[cyano(ethoxy)methyl]-3,4-dimethoxybenzamide
CID 131860566
4-bromo-N-[(4-bromophenyl)-ethoxymethyl]benzamide
CID 152822052
cyanomethyl 2-[(4-bromobenzoyl)amino]acetate
CID 9364242
3,5-dichloro-N-[3-chloropropoxy(cyano)methyl]benzamide
CID 86031726
4-bromo-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 40522020
4-bromo-N-(1,2,2-trifluoroethyl)benzamide
CID 175507232
methyl 2-[(4-bromobenzoyl)amino]propanoate
CID 531405
ethyl 2-[(4-bromobenzoyl)amino]propanoate
CID 19166830
(2S)-3-(4-bromophenyl)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxopropanamide
CID 98449780

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[cyano(prop-2-ynoxy)methyl]benzamide?
The IUPAC name of 4-bromo-N-[cyano(prop-2-ynoxy)methyl]benzamide (CID 13489209) is 4-bromo-N-[cyano(prop-2-ynoxy)methyl]benzamide.
What is the SMILES notation for 4-bromo-N-[cyano(prop-2-ynoxy)methyl]benzamide?
The canonical SMILES for 4-bromo-N-[cyano(prop-2-ynoxy)methyl]benzamide is C#CCOC(C#N)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[cyano(prop-2-ynoxy)methyl]benzamide?
The InChIKey is BGWZZOBCPMSANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O2/c1-2-7-17-11(8-14)15-12(16)9-3-5-10(13)6-4-9/h1,3-6,11H,7H2,(H,15,16).
What are the key properties of 4-bromo-N-[cyano(prop-2-ynoxy)methyl]benzamide?
4-bromo-N-[cyano(prop-2-ynoxy)methyl]benzamide has a molecular weight of 293.12 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[cyano(prop-2-ynoxy)methyl]benzamide is sourced from PubChem (CID 13489209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).