2-bromo-N-[(2R)-1-hydroxypent-4-yn-2-yl]-5-methoxybenzamide

C13H14BrNO3 — CID 125419756

IUPAC2-bromo-N-[(2R)-1-hydroxypent-4-yn-2-yl]-5-methoxybenzamide
SMILESC#CC[C@H](CO)NC(=O)c1cc(OC)ccc1Br
InChIInChI=1S/C13H14BrNO3/c1-3-4-9(8-16)15-13(17)11-7-10(18-2)5-6-12(11)14/h1,5-7,9,16H,4,8H2,2H3,(H,15,17)/t9-/m1/s1
InChIKeyYXPORJSOSWQHDA-SECBINFHSA-N
MW312.16 g/mol
LogP1.57
Rot. Bonds5

About 2-bromo-N-[(2R)-1-hydroxypent-4-yn-2-yl]-5-methoxybenzamide

2-bromo-N-[(2R)-1-hydroxypent-4-yn-2-yl]-5-methoxybenzamide (PubChem CID 125419756) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 2-bromo-N-[(2R)-1-hydroxypent-4-yn-2-yl]-5-methoxybenzamide.

Molecular Properties

Compound Name2-bromo-N-[(2R)-1-hydroxypent-4-yn-2-yl]-5-methoxybenzamide
PubChem CID125419756
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name2-bromo-N-[(2R)-1-hydroxypent-4-yn-2-yl]-5-methoxybenzamide
SMILESC#CC[C@H](CO)NC(=O)c1cc(OC)ccc1Br
InChIInChI=1S/C13H14BrNO3/c1-3-4-9(8-16)15-13(17)11-7-10(18-2)5-6-12(11)14/h1,5-7,9,16H,4,8H2,2H3,(H,15,17)/t9-/m1/s1
InChIKeyYXPORJSOSWQHDA-SECBINFHSA-N
XLogP1.57
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-hex-5-ynyl-5-methoxybenzamide
CID 113256097
methyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-methoxypropanoate
CID 75448580
2-bromo-N-(5-chloropentan-2-yl)-5-methoxybenzamide
CID 114305731
N-(4-amino-4-oxobutan-2-yl)-2-bromo-5-methoxybenzamide
CID 115649764
methyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-methylbutanoate
CID 43404116
1-(2-bromo-5-methoxyphenyl)prop-2-yn-1-one
CID 105108267
1-(2-bromo-5-methoxyphenyl)pent-4-yn-1-one
CID 105100838
2-bromo-N-[(1S)-1-(4-bromophenyl)ethyl]-5-methoxybenzamide
CID 8752261
2-bromo-N-(2-chloro-1-phenylethyl)-5-methoxybenzamide
CID 114300077
2,5-dibromo-N-(1-hydroxybutan-2-yl)benzamide
CID 114371947
2-bromo-N-[(3S)-5-hydroxy-3-methylpentyl]-5-methoxybenzamide
CID 125144555
3-[(2-bromo-5-methoxybenzoyl)amino]propanoic acid
CID 24706938

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2R)-1-hydroxypent-4-yn-2-yl]-5-methoxybenzamide?
The IUPAC name of 2-bromo-N-[(2R)-1-hydroxypent-4-yn-2-yl]-5-methoxybenzamide (CID 125419756) is 2-bromo-N-[(2R)-1-hydroxypent-4-yn-2-yl]-5-methoxybenzamide.
What is the SMILES notation for 2-bromo-N-[(2R)-1-hydroxypent-4-yn-2-yl]-5-methoxybenzamide?
The canonical SMILES for 2-bromo-N-[(2R)-1-hydroxypent-4-yn-2-yl]-5-methoxybenzamide is C#CC[C@H](CO)NC(=O)c1cc(OC)ccc1Br.
What is the InChIKey of 2-bromo-N-[(2R)-1-hydroxypent-4-yn-2-yl]-5-methoxybenzamide?
The InChIKey is YXPORJSOSWQHDA-SECBINFHSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-3-4-9(8-16)15-13(17)11-7-10(18-2)5-6-12(11)14/h1,5-7,9,16H,4,8H2,2H3,(H,15,17)/t9-/m1/s1.
What are the key properties of 2-bromo-N-[(2R)-1-hydroxypent-4-yn-2-yl]-5-methoxybenzamide?
2-bromo-N-[(2R)-1-hydroxypent-4-yn-2-yl]-5-methoxybenzamide has a molecular weight of 312.16 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2R)-1-hydroxypent-4-yn-2-yl]-5-methoxybenzamide is sourced from PubChem (CID 125419756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).