methyl 3-(4-amino-2-chlorophenyl)prop-2-ynoate

C10H8ClNO2 — CID 165458914

IUPACmethyl 3-(4-amino-2-chlorophenyl)prop-2-ynoate
SMILESCOC(=O)C#Cc1ccc(N)cc1Cl
InChIInChI=1S/C10H8ClNO2/c1-14-10(13)5-3-7-2-4-8(12)6-9(7)11/h2,4,6H,12H2,1H3
InChIKeyBPGVNKMGIWUQTL-UHFFFAOYSA-N
MW209.63 g/mol
LogP1.45
Rot. Bonds

About methyl 3-(4-amino-2-chlorophenyl)prop-2-ynoate

methyl 3-(4-amino-2-chlorophenyl)prop-2-ynoate (PubChem CID 165458914) has the molecular formula C10H8ClNO2 and a molecular weight of 209.63 g/mol. Its IUPAC name is methyl 3-(4-amino-2-chlorophenyl)prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-(4-amino-2-chlorophenyl)prop-2-ynoate
PubChem CID165458914
Molecular FormulaC10H8ClNO2
Molecular Weight209.63 g/mol
Exact Mass209.02
IUPAC Namemethyl 3-(4-amino-2-chlorophenyl)prop-2-ynoate
SMILESCOC(=O)C#Cc1ccc(N)cc1Cl
InChIInChI=1S/C10H8ClNO2/c1-14-10(13)5-3-7-2-4-8(12)6-9(7)11/h2,4,6H,12H2,1H3
InChIKeyBPGVNKMGIWUQTL-UHFFFAOYSA-N
XLogP1.45
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-2-chlorobenzoate
CID 5200412
4-amino-2-chlorobenzonitrile;ethane
CID 144555120
methyl N-[(5-amino-2-chlorophenyl)methyl]-N-methylcarbamate
CID 43551425
methyl 3-[5-chloro-2-(methoxymethoxy)phenyl]prop-2-ynoate
CID 71524370
(4-amino-2-chlorophenyl)-(4-methoxy-2,6-dimethylphenyl)methanone
CID 18358234
N-(4-amino-2-chlorophenyl)-2-methoxypropanamide
CID 16788780
4-(4-amino-2-chlorophenyl)but-3-ynenitrile
CID 170474486
1-(4-amino-2-chlorophenyl)-3-(cyanomethyl)urea
CID 108864717
methyl (2S)-2-amino-3-(4-amino-2-chlorophenyl)propanoate
CID 171238434
methyl 5-amino-2-(3-aminoprop-1-ynyl)benzoate
CID 168938445
N-(4-amino-2-chlorophenyl)-2-[3-methoxypropyl(methyl)amino]acetamide
CID 62985316
methyl 4-(4-amino-2-chlorophenoxy)butanoate
CID 43377677

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-amino-2-chlorophenyl)prop-2-ynoate?
The IUPAC name of methyl 3-(4-amino-2-chlorophenyl)prop-2-ynoate (CID 165458914) is methyl 3-(4-amino-2-chlorophenyl)prop-2-ynoate.
What is the SMILES notation for methyl 3-(4-amino-2-chlorophenyl)prop-2-ynoate?
The canonical SMILES for methyl 3-(4-amino-2-chlorophenyl)prop-2-ynoate is COC(=O)C#Cc1ccc(N)cc1Cl.
What is the InChIKey of methyl 3-(4-amino-2-chlorophenyl)prop-2-ynoate?
The InChIKey is BPGVNKMGIWUQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2/c1-14-10(13)5-3-7-2-4-8(12)6-9(7)11/h2,4,6H,12H2,1H3.
What are the key properties of methyl 3-(4-amino-2-chlorophenyl)prop-2-ynoate?
methyl 3-(4-amino-2-chlorophenyl)prop-2-ynoate has a molecular weight of 209.63 g/mol, XLogP of 1.45, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-amino-2-chlorophenyl)prop-2-ynoate is sourced from PubChem (CID 165458914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).