methyl 4-amino-2-chloro-5-(3-methoxyprop-1-ynyl)benzoate

C12H12ClNO3 — CID 90219733

IUPACmethyl 4-amino-2-chloro-5-(3-methoxyprop-1-ynyl)benzoate
SMILESCOCC#Cc1cc(C(=O)OC)c(Cl)cc1N
InChIInChI=1S/C12H12ClNO3/c1-16-5-3-4-8-6-9(12(15)17-2)10(13)7-11(8)14/h6-7H,5,14H2,1-2H3
InChIKeyMXYQWRVNJHJXLQ-UHFFFAOYSA-N
MW253.68 g/mol
LogP1.71
Rot. Bonds2

About methyl 4-amino-2-chloro-5-(3-methoxyprop-1-ynyl)benzoate

methyl 4-amino-2-chloro-5-(3-methoxyprop-1-ynyl)benzoate (PubChem CID 90219733) has the molecular formula C12H12ClNO3 and a molecular weight of 253.68 g/mol. Its IUPAC name is methyl 4-amino-2-chloro-5-(3-methoxyprop-1-ynyl)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-chloro-5-(3-methoxyprop-1-ynyl)benzoate
PubChem CID90219733
Molecular FormulaC12H12ClNO3
Molecular Weight253.68 g/mol
Exact Mass253.05
IUPAC Namemethyl 4-amino-2-chloro-5-(3-methoxyprop-1-ynyl)benzoate
SMILESCOCC#Cc1cc(C(=O)OC)c(Cl)cc1N
InChIInChI=1S/C12H12ClNO3/c1-16-5-3-4-8-6-9(12(15)17-2)10(13)7-11(8)14/h6-7H,5,14H2,1-2H3
InChIKeyMXYQWRVNJHJXLQ-UHFFFAOYSA-N
XLogP1.71
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.68
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-amino-4-chloro-5-(3-sulfanylprop-1-ynyl)benzoate
CID 169487689
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163
methyl 4-amino-2-chloro-5-iodobenzoate
CID 11839203
ethyl 4-amino-2-chloro-5-(2-trimethylsilylethynyl)benzoate
CID 58688773
methyl 4-amino-2-chloro-5-(3-methoxypropyl)benzoate
CID 90219737
methyl 2-chloro-5-ethynyl-4-fluorobenzoate
CID 86032898
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 2,5-dichloro-4-cyanobenzoate
CID 131028079
methyl 5-(aminomethyl)-2-chloro-4-cyanobenzoate
CID 131595721
methyl 5-amino-2-chloro-4-propoxybenzoate
CID 112757042
methyl 4-amino-2-methoxy-5-(2-trimethylsilylethynyl)benzoate
CID 141367540
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-chloro-5-(3-methoxyprop-1-ynyl)benzoate?
The IUPAC name of methyl 4-amino-2-chloro-5-(3-methoxyprop-1-ynyl)benzoate (CID 90219733) is methyl 4-amino-2-chloro-5-(3-methoxyprop-1-ynyl)benzoate.
What is the SMILES notation for methyl 4-amino-2-chloro-5-(3-methoxyprop-1-ynyl)benzoate?
The canonical SMILES for methyl 4-amino-2-chloro-5-(3-methoxyprop-1-ynyl)benzoate is COCC#Cc1cc(C(=O)OC)c(Cl)cc1N.
What is the InChIKey of methyl 4-amino-2-chloro-5-(3-methoxyprop-1-ynyl)benzoate?
The InChIKey is MXYQWRVNJHJXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-16-5-3-4-8-6-9(12(15)17-2)10(13)7-11(8)14/h6-7H,5,14H2,1-2H3.
What are the key properties of methyl 4-amino-2-chloro-5-(3-methoxyprop-1-ynyl)benzoate?
methyl 4-amino-2-chloro-5-(3-methoxyprop-1-ynyl)benzoate has a molecular weight of 253.68 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-chloro-5-(3-methoxyprop-1-ynyl)benzoate is sourced from PubChem (CID 90219733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).