methyl 4-(2-amino-5-chlorophenyl)but-3-ynoate

C11H10ClNO2 — CID 170469149

IUPACmethyl 4-(2-amino-5-chlorophenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1cc(Cl)ccc1N
InChIInChI=1S/C11H10ClNO2/c1-15-11(14)4-2-3-8-7-9(12)5-6-10(8)13/h5-7H,4,13H2,1H3
InChIKeyMBBYKMBUBPRCQQ-UHFFFAOYSA-N
MW223.66 g/mol
LogP1.84
Rot. Bonds1

About methyl 4-(2-amino-5-chlorophenyl)but-3-ynoate

methyl 4-(2-amino-5-chlorophenyl)but-3-ynoate (PubChem CID 170469149) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is methyl 4-(2-amino-5-chlorophenyl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-(2-amino-5-chlorophenyl)but-3-ynoate
PubChem CID170469149
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Namemethyl 4-(2-amino-5-chlorophenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1cc(Cl)ccc1N
InChIInChI=1S/C11H10ClNO2/c1-15-11(14)4-2-3-8-7-9(12)5-6-10(8)13/h5-7H,4,13H2,1H3
InChIKeyMBBYKMBUBPRCQQ-UHFFFAOYSA-N
XLogP1.84
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 51.84
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 4-[2-amino-5-(trifluoromethoxy)phenyl]but-3-ynoate
CID 170470373
methyl (2R)-2-[3-(2-amino-5-chlorophenyl)prop-2-ynoxy]propanoate
CID 68676026
methyl 4-(3-amino-4-fluorophenyl)but-3-ynoate
CID 170469163
methyl 4-(2,3-diaminophenyl)but-3-ynoate
CID 170469113
methyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate
CID 170469707
ethyl 4-(2-bromo-5-chlorophenyl)but-3-ynoate
CID 170472311
methyl 4-(4-bromo-2-chlorophenyl)but-3-ynoate
CID 170470523
3-chloro-4-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
CID 170469714
methyl 4-fluoro-3-(4-methoxy-4-oxobut-1-ynyl)benzoate
CID 170469999
5-amino-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
CID 170469915
methyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate
CID 170469162
methyl 4-(2,6-dichloro-4-pyridinyl)but-3-ynoate
CID 170470553

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-5-chlorophenyl)but-3-ynoate?
The IUPAC name of methyl 4-(2-amino-5-chlorophenyl)but-3-ynoate (CID 170469149) is methyl 4-(2-amino-5-chlorophenyl)but-3-ynoate.
What is the SMILES notation for methyl 4-(2-amino-5-chlorophenyl)but-3-ynoate?
The canonical SMILES for methyl 4-(2-amino-5-chlorophenyl)but-3-ynoate is COC(=O)CC#Cc1cc(Cl)ccc1N.
What is the InChIKey of methyl 4-(2-amino-5-chlorophenyl)but-3-ynoate?
The InChIKey is MBBYKMBUBPRCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c1-15-11(14)4-2-3-8-7-9(12)5-6-10(8)13/h5-7H,4,13H2,1H3.
What are the key properties of methyl 4-(2-amino-5-chlorophenyl)but-3-ynoate?
methyl 4-(2-amino-5-chlorophenyl)but-3-ynoate has a molecular weight of 223.66 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-5-chlorophenyl)but-3-ynoate is sourced from PubChem (CID 170469149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).