methyl 2-[4-(prop-2-ynoylamino)phenyl]acetate

C12H11NO3 — CID 126853006

IUPACmethyl 2-[4-(prop-2-ynoylamino)phenyl]acetate
SMILESC#CC(=O)Nc1ccc(CC(=O)OC)cc1
InChIInChI=1S/C12H11NO3/c1-3-11(14)13-10-6-4-9(5-7-10)8-12(15)16-2/h1,4-7H,8H2,2H3,(H,13,14)
InChIKeyCCNXQDYZPSLMID-UHFFFAOYSA-N
MW217.22 g/mol
LogP0.97
Rot. Bonds3

About methyl 2-[4-(prop-2-ynoylamino)phenyl]acetate

methyl 2-[4-(prop-2-ynoylamino)phenyl]acetate (PubChem CID 126853006) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is methyl 2-[4-(prop-2-ynoylamino)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(prop-2-ynoylamino)phenyl]acetate
PubChem CID126853006
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Namemethyl 2-[4-(prop-2-ynoylamino)phenyl]acetate
SMILESC#CC(=O)Nc1ccc(CC(=O)OC)cc1
InChIInChI=1S/C12H11NO3/c1-3-11(14)13-10-6-4-9(5-7-10)8-12(15)16-2/h1,4-7H,8H2,2H3,(H,13,14)
InChIKeyCCNXQDYZPSLMID-UHFFFAOYSA-N
XLogP0.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[(2-cyanoacetyl)amino]phenyl]acetate
CID 83290938
methyl 2-[4-(prop-2-enoylamino)phenyl]acetate
CID 14209754
methyl 2-[4-(cyanomethylamino)phenyl]acetate
CID 121256144
N-(4-methylphenyl)prop-2-ynamide
CID 14491742
3-[4-(prop-2-ynoylamino)phenyl]propanoic acid
CID 115339396
methyl 2-[4-[(4-cyanobenzoyl)amino]phenyl]acetate
CID 36829844
4-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]butanoic acid
CID 122077972
methyl 2-[4-(prop-2-enoxycarbonylamino)phenyl]acetate
CID 167022304
methyl 2-[4-(phenoxycarbonylamino)phenyl]acetate
CID 10957066
hexakis(methyl 2-phenylacetate);hexakis(N-phenylacetamide)
CID 174503010
methyl 2-[4-(4-methoxyanilino)phenyl]acetate
CID 82535736
2-(4-methoxyphenyl)-N-(4-methylphenyl)acetamide;methyl 2-(4-methoxyphenyl)acetate
CID 161099806

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(prop-2-ynoylamino)phenyl]acetate?
The IUPAC name of methyl 2-[4-(prop-2-ynoylamino)phenyl]acetate (CID 126853006) is methyl 2-[4-(prop-2-ynoylamino)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-(prop-2-ynoylamino)phenyl]acetate?
The canonical SMILES for methyl 2-[4-(prop-2-ynoylamino)phenyl]acetate is C#CC(=O)Nc1ccc(CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-(prop-2-ynoylamino)phenyl]acetate?
The InChIKey is CCNXQDYZPSLMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-3-11(14)13-10-6-4-9(5-7-10)8-12(15)16-2/h1,4-7H,8H2,2H3,(H,13,14).
What are the key properties of methyl 2-[4-(prop-2-ynoylamino)phenyl]acetate?
methyl 2-[4-(prop-2-ynoylamino)phenyl]acetate has a molecular weight of 217.22 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(prop-2-ynoylamino)phenyl]acetate is sourced from PubChem (CID 126853006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).