methyl 3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methoxybenzoate

C12H12N2O5 — CID 168521900

IUPACmethyl 3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)cc(NC(=O)CC#N)c1O
InChIInChI=1S/C12H12N2O5/c1-18-7-5-8(12(17)19-2)11(16)9(6-7)14-10(15)3-4-13/h5-6,16H,3H2,1-2H3,(H,14,15)
InChIKeyRTSJZNYVIDFFPN-UHFFFAOYSA-N
MW264.24 g/mol
LogP1.04
Rot. Bonds4

About methyl 3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methoxybenzoate

methyl 3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methoxybenzoate (PubChem CID 168521900) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is methyl 3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methoxybenzoate
PubChem CID168521900
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Namemethyl 3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)cc(NC(=O)CC#N)c1O
InChIInChI=1S/C12H12N2O5/c1-18-7-5-8(12(17)19-2)11(16)9(6-7)14-10(15)3-4-13/h5-6,16H,3H2,1-2H3,(H,14,15)
InChIKeyRTSJZNYVIDFFPN-UHFFFAOYSA-N
XLogP1.04
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(carbamothioylamino)-2-hydroxy-5-methoxybenzoate
CID 169357737
methyl 6-[(2-cyanoacetyl)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 168522289
N-(3-acetyl-2-hydroxy-5-methylphenyl)-2-cyanoacetamide
CID 168520579
2-cyano-N-[5-methoxy-2-[(2-methoxyacetyl)amino]phenyl]acetamide
CID 168520794
methyl 2-[(2-cyanoacetyl)amino]-5-iodo-4-methylbenzoate
CID 168520657
methyl 4-bromo-2-[(2-cyanoacetyl)amino]-5-fluorobenzoate
CID 162719727
2-[(2-cyanoacetyl)amino]-5-methoxycarbonylbenzoic acid
CID 168523826
2-cyano-N-(5-methoxy-2-nitrophenyl)acetamide
CID 168520140
methyl 3-[(2-cyanoacetyl)amino]thiophene-2-carboxylate
CID 5178717
methyl 2-[(2-cyanoacetyl)amino]-5-fluoro-3-methoxybenzoate
CID 168523640
methyl 3-chloro-4-[(2-cyanoacetyl)amino]benzoate
CID 83311952
methyl 2-chloro-4-[(2-cyanoacetyl)amino]-3-iodobenzoate
CID 168523190

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methoxybenzoate?
The IUPAC name of methyl 3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methoxybenzoate (CID 168521900) is methyl 3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methoxybenzoate.
What is the SMILES notation for methyl 3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methoxybenzoate?
The canonical SMILES for methyl 3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methoxybenzoate is COC(=O)c1cc(OC)cc(NC(=O)CC#N)c1O.
What is the InChIKey of methyl 3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methoxybenzoate?
The InChIKey is RTSJZNYVIDFFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-18-7-5-8(12(17)19-2)11(16)9(6-7)14-10(15)3-4-13/h5-6,16H,3H2,1-2H3,(H,14,15).
What are the key properties of methyl 3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methoxybenzoate?
methyl 3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methoxybenzoate has a molecular weight of 264.24 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methoxybenzoate is sourced from PubChem (CID 168521900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).