methyl 2-amino-3-but-2-ynyl-5-chlorobenzoate

C12H12ClNO2 — CID 69343000

IUPACmethyl 2-amino-3-but-2-ynyl-5-chlorobenzoate
SMILESCC#CCc1cc(Cl)cc(C(=O)OC)c1N
InChIInChI=1S/C12H12ClNO2/c1-3-4-5-8-6-9(13)7-10(11(8)14)12(15)16-2/h6-7H,5,14H2,1-2H3
InChIKeyCPJABLWYKRFTGV-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.27
Rot. Bonds2

About methyl 2-amino-3-but-2-ynyl-5-chlorobenzoate

methyl 2-amino-3-but-2-ynyl-5-chlorobenzoate (PubChem CID 69343000) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is methyl 2-amino-3-but-2-ynyl-5-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-but-2-ynyl-5-chlorobenzoate
PubChem CID69343000
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Namemethyl 2-amino-3-but-2-ynyl-5-chlorobenzoate
SMILESCC#CCc1cc(Cl)cc(C(=O)OC)c1N
InChIInChI=1S/C12H12ClNO2/c1-3-4-5-8-6-9(13)7-10(11(8)14)12(15)16-2/h6-7H,5,14H2,1-2H3
InChIKeyCPJABLWYKRFTGV-UHFFFAOYSA-N
XLogP2.27
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.27
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

dimethyl 2,5-diaminobenzene-1,3-dicarboxylate
CID 46260640
methyl 2-but-2-ynoxy-5-chlorobenzoate
CID 121012121
methyl 3-amino-5-chloro-2-ethylbenzoate
CID 86672668
methyl 2-amino-5-chloro-3-(trifluoromethoxy)benzoate
CID 134645546
methyl 3,5-dichloro-2-(2,4-dichloro-6-methoxycarbonylphenyl)benzoate
CID 2818076
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate
CID 11109368
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 5-amino-2-(3,5-dichlorophenyl)pyridine-3-carboxylate
CID 133086998
ethyl 2-amino-3,5-dichlorobenzoate
CID 15087809
methyl 3-amino-4,5-dichloro-2-hydroxybenzoate
CID 23046751
methyl 3-amino-5-chloro-2-(trifluoromethyl)benzoate
CID 131513499

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-but-2-ynyl-5-chlorobenzoate?
The IUPAC name of methyl 2-amino-3-but-2-ynyl-5-chlorobenzoate (CID 69343000) is methyl 2-amino-3-but-2-ynyl-5-chlorobenzoate.
What is the SMILES notation for methyl 2-amino-3-but-2-ynyl-5-chlorobenzoate?
The canonical SMILES for methyl 2-amino-3-but-2-ynyl-5-chlorobenzoate is CC#CCc1cc(Cl)cc(C(=O)OC)c1N.
What is the InChIKey of methyl 2-amino-3-but-2-ynyl-5-chlorobenzoate?
The InChIKey is CPJABLWYKRFTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-3-4-5-8-6-9(13)7-10(11(8)14)12(15)16-2/h6-7H,5,14H2,1-2H3.
What are the key properties of methyl 2-amino-3-but-2-ynyl-5-chlorobenzoate?
methyl 2-amino-3-but-2-ynyl-5-chlorobenzoate has a molecular weight of 237.69 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-but-2-ynyl-5-chlorobenzoate is sourced from PubChem (CID 69343000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).