methyl 3-acetamido-5-chloro-2-prop-2-ynoxybenzoate

C13H12ClNO4 — CID 122455178

IUPACmethyl 3-acetamido-5-chloro-2-prop-2-ynoxybenzoate
SMILESC#CCOc1c(NC(C)=O)cc(Cl)cc1C(=O)OC
InChIInChI=1S/C13H12ClNO4/c1-4-5-19-12-10(13(17)18-3)6-9(14)7-11(12)15-8(2)16/h1,6-7H,5H2,2-3H3,(H,15,16)
InChIKeyHNJAZADRUPCDMM-UHFFFAOYSA-N
MW281.69 g/mol
LogP2.10
Rot. Bonds4

About methyl 3-acetamido-5-chloro-2-prop-2-ynoxybenzoate

methyl 3-acetamido-5-chloro-2-prop-2-ynoxybenzoate (PubChem CID 122455178) has the molecular formula C13H12ClNO4 and a molecular weight of 281.69 g/mol. Its IUPAC name is methyl 3-acetamido-5-chloro-2-prop-2-ynoxybenzoate.

Molecular Properties

Compound Namemethyl 3-acetamido-5-chloro-2-prop-2-ynoxybenzoate
PubChem CID122455178
Molecular FormulaC13H12ClNO4
Molecular Weight281.69 g/mol
Exact Mass281.05
IUPAC Namemethyl 3-acetamido-5-chloro-2-prop-2-ynoxybenzoate
SMILESC#CCOc1c(NC(C)=O)cc(Cl)cc1C(=O)OC
InChIInChI=1S/C13H12ClNO4/c1-4-5-19-12-10(13(17)18-3)6-9(14)7-11(12)15-8(2)16/h1,6-7H,5H2,2-3H3,(H,15,16)
InChIKeyHNJAZADRUPCDMM-UHFFFAOYSA-N
XLogP2.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.69
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-chloro-3-methoxy-2-prop-2-ynoxybenzoate
CID 19693335
5-chloro-3-methoxy-2-prop-2-ynoxybenzoic acid
CID 19693334
methyl 2-acetamido-4-chlorobenzoate
CID 2800203
methyl 5-chloro-2-(cyanomethoxy)-3-formylbenzoate
CID 118482243
methyl 3,5-dichloro-2-(2,4-dichloro-6-methoxycarbonylphenyl)benzoate
CID 2818076
dimethyl 2-[(3,5-dichloro-2-prop-2-ynoxyphenyl)methylidene]propanedioate
CID 126053971
methyl 2-hydroxy-5-prop-2-ynoxybenzoate
CID 10081702
methyl 3,5-bis(prop-2-ynoxy)benzoate
CID 3566176
2-acetamido-5-chloro-3-ethynylbenzoic acid
CID 167729681
methyl 3-[(2-bromoacetyl)amino]-5-chloro-2-hydroxybenzoate
CID 134990934
methyl 4-acetamido-2-[2-(3-acetamido-2-bromo-4-chloro-6-methoxycarbonylphenoxy)ethoxy]-3-bromo-5-chlorobenzoate
CID 76847760
methyl 2-(bromomethyl)-4-prop-2-ynoxybenzoate
CID 156508031

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-5-chloro-2-prop-2-ynoxybenzoate?
The IUPAC name of methyl 3-acetamido-5-chloro-2-prop-2-ynoxybenzoate (CID 122455178) is methyl 3-acetamido-5-chloro-2-prop-2-ynoxybenzoate.
What is the SMILES notation for methyl 3-acetamido-5-chloro-2-prop-2-ynoxybenzoate?
The canonical SMILES for methyl 3-acetamido-5-chloro-2-prop-2-ynoxybenzoate is C#CCOc1c(NC(C)=O)cc(Cl)cc1C(=O)OC.
What is the InChIKey of methyl 3-acetamido-5-chloro-2-prop-2-ynoxybenzoate?
The InChIKey is HNJAZADRUPCDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4/c1-4-5-19-12-10(13(17)18-3)6-9(14)7-11(12)15-8(2)16/h1,6-7H,5H2,2-3H3,(H,15,16).
What are the key properties of methyl 3-acetamido-5-chloro-2-prop-2-ynoxybenzoate?
methyl 3-acetamido-5-chloro-2-prop-2-ynoxybenzoate has a molecular weight of 281.69 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-5-chloro-2-prop-2-ynoxybenzoate is sourced from PubChem (CID 122455178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).