methyl N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]carbamate

C11H10ClNO3 — CID 62915792

IUPACmethyl N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]carbamate
SMILESCOC(=O)Nc1cc(C#CCO)ccc1Cl
InChIInChI=1S/C11H10ClNO3/c1-16-11(15)13-10-7-8(3-2-6-14)4-5-9(10)12/h4-5,7,14H,6H2,1H3,(H,13,15)
InChIKeyJEBRKOSYUJSKQW-UHFFFAOYSA-N
MW239.66 g/mol
LogP1.86
Rot. Bonds1

About methyl N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]carbamate

methyl N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]carbamate (PubChem CID 62915792) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is methyl N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]carbamate
PubChem CID62915792
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Namemethyl N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]carbamate
SMILESCOC(=O)Nc1cc(C#CCO)ccc1Cl
InChIInChI=1S/C11H10ClNO3/c1-16-11(15)13-10-7-8(3-2-6-14)4-5-9(10)12/h4-5,7,14H,6H2,1H3,(H,13,15)
InChIKeyJEBRKOSYUJSKQW-UHFFFAOYSA-N
XLogP1.86
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 51.86
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

methyl N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]carbamate
CID 62907703
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949550
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide
CID 104520944
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107002367
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrazole-3-carboxamide
CID 103121262
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 62915057
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylcyclopentane-1-carboxamide
CID 107181329
3-chloro-N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-2-carboxamide
CID 103404126
methyl N-[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]carbamate
CID 54966436
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-5-carboxamide
CID 63080337
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylthiolane-2-carboxamide
CID 81450919
N-(2,5-dichlorophenyl)-3-(3-hydroxyprop-1-ynyl)benzamide
CID 60815889

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]carbamate?
The IUPAC name of methyl N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]carbamate (CID 62915792) is methyl N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]carbamate.
What is the SMILES notation for methyl N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]carbamate?
The canonical SMILES for methyl N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]carbamate is COC(=O)Nc1cc(C#CCO)ccc1Cl.
What is the InChIKey of methyl N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]carbamate?
The InChIKey is JEBRKOSYUJSKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-16-11(15)13-10-7-8(3-2-6-14)4-5-9(10)12/h4-5,7,14H,6H2,1H3,(H,13,15).
What are the key properties of methyl N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]carbamate?
methyl N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]carbamate has a molecular weight of 239.66 g/mol, XLogP of 1.86, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]carbamate is sourced from PubChem (CID 62915792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).