methyl 5-amino-2-(3-aminoprop-1-ynyl)benzoate

C11H12N2O2 — CID 168938445

IUPACmethyl 5-amino-2-(3-aminoprop-1-ynyl)benzoate
SMILESCOC(=O)c1cc(N)ccc1C#CCN
InChIInChI=1S/C11H12N2O2/c1-15-11(14)10-7-9(13)5-4-8(10)3-2-6-12/h4-5,7H,6,12-13H2,1H3
InChIKeyYTNAOXRKCOSLGF-UHFFFAOYSA-N
MW204.23 g/mol
LogP0.37
Rot. Bonds1

About methyl 5-amino-2-(3-aminoprop-1-ynyl)benzoate

methyl 5-amino-2-(3-aminoprop-1-ynyl)benzoate (PubChem CID 168938445) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is methyl 5-amino-2-(3-aminoprop-1-ynyl)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(3-aminoprop-1-ynyl)benzoate
PubChem CID168938445
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Namemethyl 5-amino-2-(3-aminoprop-1-ynyl)benzoate
SMILESCOC(=O)c1cc(N)ccc1C#CCN
InChIInChI=1S/C11H12N2O2/c1-15-11(14)10-7-9(13)5-4-8(10)3-2-6-12/h4-5,7H,6,12-13H2,1H3
InChIKeyYTNAOXRKCOSLGF-UHFFFAOYSA-N
XLogP0.37
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 ≤ 50.37
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

5-amino-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
CID 170469915
methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate
CID 11109368
methyl 2-(3-aminoprop-1-ynyl)-5-(3-oxopiperazin-1-yl)benzoate
CID 172549052
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 4-(3-aminopropanoyloxy)-2-(3-aminoprop-1-ynyl)benzoate
CID 172548927
methyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate
CID 168938776
methyl 5-amino-2-(2-methylpropylamino)benzoate
CID 61312657
methyl 5-amino-2-iodooxybenzoate
CID 170212136
methyl 5-amino-2-(methoxymethoxy)benzoate
CID 106955744
methyl 2-(3-aminoprop-1-ynyl)-4-(2,6-diazaspiro[3.3]heptane-2-carbonyl)benzoate
CID 168938684
methyl 4-amino-2-sulfanylbenzoate
CID 91874278
dimethyl 2,5-diaminobenzene-1,3-dicarboxylate
CID 46260640

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(3-aminoprop-1-ynyl)benzoate?
The IUPAC name of methyl 5-amino-2-(3-aminoprop-1-ynyl)benzoate (CID 168938445) is methyl 5-amino-2-(3-aminoprop-1-ynyl)benzoate.
What is the SMILES notation for methyl 5-amino-2-(3-aminoprop-1-ynyl)benzoate?
The canonical SMILES for methyl 5-amino-2-(3-aminoprop-1-ynyl)benzoate is COC(=O)c1cc(N)ccc1C#CCN.
What is the InChIKey of methyl 5-amino-2-(3-aminoprop-1-ynyl)benzoate?
The InChIKey is YTNAOXRKCOSLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-15-11(14)10-7-9(13)5-4-8(10)3-2-6-12/h4-5,7H,6,12-13H2,1H3.
What are the key properties of methyl 5-amino-2-(3-aminoprop-1-ynyl)benzoate?
methyl 5-amino-2-(3-aminoprop-1-ynyl)benzoate has a molecular weight of 204.23 g/mol, XLogP of 0.37, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(3-aminoprop-1-ynyl)benzoate is sourced from PubChem (CID 168938445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).