methyl 4-(2,3-diaminophenyl)but-3-ynoate

C11H12N2O2 — CID 170469113

IUPACmethyl 4-(2,3-diaminophenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1cccc(N)c1N
InChIInChI=1S/C11H12N2O2/c1-15-10(14)7-3-5-8-4-2-6-9(12)11(8)13/h2,4,6H,7,12-13H2,1H3
InChIKeyOHYQZVJRKHTAIN-UHFFFAOYSA-N
MW204.23 g/mol
LogP0.77
Rot. Bonds1

About methyl 4-(2,3-diaminophenyl)but-3-ynoate

methyl 4-(2,3-diaminophenyl)but-3-ynoate (PubChem CID 170469113) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is methyl 4-(2,3-diaminophenyl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-(2,3-diaminophenyl)but-3-ynoate
PubChem CID170469113
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Namemethyl 4-(2,3-diaminophenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1cccc(N)c1N
InChIInChI=1S/C11H12N2O2/c1-15-10(14)7-3-5-8-4-2-6-9(12)11(8)13/h2,4,6H,7,12-13H2,1H3
InChIKeyOHYQZVJRKHTAIN-UHFFFAOYSA-N
XLogP0.77
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 50.77
H-Bond Donors ≤ 52
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 4-(2-propan-2-yloxyphenyl)but-3-ynoate
CID 170469781
2-methoxy-6-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
CID 170470065
methyl 4-(2-amino-5-chlorophenyl)but-3-ynoate
CID 170469149
methyl 4-[2-(bromomethyl)phenyl]but-3-ynoate
CID 170470514
methyl 4-[2-(methylsulfonylmethyl)phenyl]but-3-ynoate
CID 170469996
methyl 4-(3-fluoro-2-formylphenyl)but-3-ynoate
CID 170469371
methyl 4-(2-fluoro-3-formylphenyl)but-3-ynoate
CID 170469361
5-amino-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
CID 170469915
methyl 4-[2-(hydroxyiminomethyl)phenyl]but-3-ynoate
CID 170469561
methyl 4-[2-amino-5-(trifluoromethoxy)phenyl]but-3-ynoate
CID 170470373
4-(3-amino-2-methylphenyl)but-3-ynamide
CID 170472767
methyl 4-(2,4-dihydroxyphenyl)but-3-ynoate
CID 170469040

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3-diaminophenyl)but-3-ynoate?
The IUPAC name of methyl 4-(2,3-diaminophenyl)but-3-ynoate (CID 170469113) is methyl 4-(2,3-diaminophenyl)but-3-ynoate.
What is the SMILES notation for methyl 4-(2,3-diaminophenyl)but-3-ynoate?
The canonical SMILES for methyl 4-(2,3-diaminophenyl)but-3-ynoate is COC(=O)CC#Cc1cccc(N)c1N.
What is the InChIKey of methyl 4-(2,3-diaminophenyl)but-3-ynoate?
The InChIKey is OHYQZVJRKHTAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-15-10(14)7-3-5-8-4-2-6-9(12)11(8)13/h2,4,6H,7,12-13H2,1H3.
What are the key properties of methyl 4-(2,3-diaminophenyl)but-3-ynoate?
methyl 4-(2,3-diaminophenyl)but-3-ynoate has a molecular weight of 204.23 g/mol, XLogP of 0.77, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3-diaminophenyl)but-3-ynoate is sourced from PubChem (CID 170469113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).