N-(2-bromoprop-2-enyl)-N-but-2-ynylbenzamide

C14H14BrNO — CID 11098300

IUPACN-(2-bromoprop-2-enyl)-N-but-2-ynylbenzamide
SMILESC=C(Br)CN(CC#CC)C(=O)c1ccccc1
InChIInChI=1S/C14H14BrNO/c1-3-4-10-16(11-12(2)15)14(17)13-8-6-5-7-9-13/h5-9H,2,10-11H2,1H3
InChIKeyYHCKQTOCDYWRLW-UHFFFAOYSA-N
MW292.18 g/mol
LogP3.06
Rot. Bonds4

About N-(2-bromoprop-2-enyl)-N-but-2-ynylbenzamide

N-(2-bromoprop-2-enyl)-N-but-2-ynylbenzamide (PubChem CID 11098300) has the molecular formula C14H14BrNO and a molecular weight of 292.18 g/mol. Its IUPAC name is N-(2-bromoprop-2-enyl)-N-but-2-ynylbenzamide.

Molecular Properties

Compound NameN-(2-bromoprop-2-enyl)-N-but-2-ynylbenzamide
PubChem CID11098300
Molecular FormulaC14H14BrNO
Molecular Weight292.18 g/mol
Exact Mass291.03
IUPAC NameN-(2-bromoprop-2-enyl)-N-but-2-ynylbenzamide
SMILESC=C(Br)CN(CC#CC)C(=O)c1ccccc1
InChIInChI=1S/C14H14BrNO/c1-3-4-10-16(11-12(2)15)14(17)13-8-6-5-7-9-13/h5-9H,2,10-11H2,1H3
InChIKeyYHCKQTOCDYWRLW-UHFFFAOYSA-N
XLogP3.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromoprop-2-enyl)-N-but-2-ynylbenzamide?
The IUPAC name of N-(2-bromoprop-2-enyl)-N-but-2-ynylbenzamide (CID 11098300) is N-(2-bromoprop-2-enyl)-N-but-2-ynylbenzamide.
What is the SMILES notation for N-(2-bromoprop-2-enyl)-N-but-2-ynylbenzamide?
The canonical SMILES for N-(2-bromoprop-2-enyl)-N-but-2-ynylbenzamide is C=C(Br)CN(CC#CC)C(=O)c1ccccc1.
What is the InChIKey of N-(2-bromoprop-2-enyl)-N-but-2-ynylbenzamide?
The InChIKey is YHCKQTOCDYWRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO/c1-3-4-10-16(11-12(2)15)14(17)13-8-6-5-7-9-13/h5-9H,2,10-11H2,1H3.
What are the key properties of N-(2-bromoprop-2-enyl)-N-but-2-ynylbenzamide?
N-(2-bromoprop-2-enyl)-N-but-2-ynylbenzamide has a molecular weight of 292.18 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoprop-2-enyl)-N-but-2-ynylbenzamide is sourced from PubChem (CID 11098300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).