methyl 4-amino-2-(cyanomethyl)benzoate

C10H10N2O2 — CID 90165575

IUPACmethyl 4-amino-2-(cyanomethyl)benzoate
SMILESCOC(=O)c1ccc(N)cc1CC#N
InChIInChI=1S/C10H10N2O2/c1-14-10(13)9-3-2-8(12)6-7(9)4-5-11/h2-3,6H,4,12H2,1H3
InChIKeySUIWLYBBLMDMDW-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.12
Rot. Bonds2

About methyl 4-amino-2-(cyanomethyl)benzoate

methyl 4-amino-2-(cyanomethyl)benzoate (PubChem CID 90165575) has the molecular formula C10H10N2O2 and a molecular weight of 190.20 g/mol. Its IUPAC name is methyl 4-amino-2-(cyanomethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-(cyanomethyl)benzoate
PubChem CID90165575
Molecular FormulaC10H10N2O2
Molecular Weight190.20 g/mol
Exact Mass190.07
IUPAC Namemethyl 4-amino-2-(cyanomethyl)benzoate
SMILESCOC(=O)c1ccc(N)cc1CC#N
InChIInChI=1S/C10H10N2O2/c1-14-10(13)9-3-2-8(12)6-7(9)4-5-11/h2-3,6H,4,12H2,1H3
InChIKeySUIWLYBBLMDMDW-UHFFFAOYSA-N
XLogP1.12
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-2-(2-methoxy-2-oxoethyl)benzoate
CID 12616213
methyl 4-amino-2-(3-methoxy-3-oxopropyl)benzoate
CID 134648398
methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate
CID 11109368
methyl 4-amino-2-sulfanylbenzoate
CID 91874278
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 4-amino-2-(1-methoxy-1-oxopropan-2-yl)oxybenzoate
CID 106955156
methyl 4-(4-aminophenyl)sulfanyl-2-ethylbenzoate
CID 91880136
methyl 4-amino-2-[2-(methylamino)-2-oxoethoxy]benzoate
CID 106955114
methyl 4-amino-2-(3,3-dimethylbutoxy)benzoate
CID 106955056
methyl 5-(cyanomethyl)-2-fluorobenzoate
CID 68844953
methyl 4-(aminomethyl)-2-cyano-3-hydroxybenzoate
CID 131462429
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(cyanomethyl)benzoate?
The IUPAC name of methyl 4-amino-2-(cyanomethyl)benzoate (CID 90165575) is methyl 4-amino-2-(cyanomethyl)benzoate.
What is the SMILES notation for methyl 4-amino-2-(cyanomethyl)benzoate?
The canonical SMILES for methyl 4-amino-2-(cyanomethyl)benzoate is COC(=O)c1ccc(N)cc1CC#N.
What is the InChIKey of methyl 4-amino-2-(cyanomethyl)benzoate?
The InChIKey is SUIWLYBBLMDMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2/c1-14-10(13)9-3-2-8(12)6-7(9)4-5-11/h2-3,6H,4,12H2,1H3.
What are the key properties of methyl 4-amino-2-(cyanomethyl)benzoate?
methyl 4-amino-2-(cyanomethyl)benzoate has a molecular weight of 190.20 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-(cyanomethyl)benzoate is sourced from PubChem (CID 90165575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).