[4-(aminomethyl)phenyl] 2-oxoacetate

C9H9NO3 — CID 174371182

IUPAC[4-(aminomethyl)phenyl] 2-oxoacetate
SMILESNCc1ccc(OC(=O)C=O)cc1
InChIInChI=1S/C9H9NO3/c10-5-7-1-3-8(4-2-7)13-9(12)6-11/h1-4,6H,5,10H2
InChIKeyKKOBEYYCUJWPEX-UHFFFAOYSA-N
MW179.17 g/mol
LogP0.25
Rot. Bonds3

About [4-(aminomethyl)phenyl] 2-oxoacetate

[4-(aminomethyl)phenyl] 2-oxoacetate (PubChem CID 174371182) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is [4-(aminomethyl)phenyl] 2-oxoacetate.

Molecular Properties

Compound Name[4-(aminomethyl)phenyl] 2-oxoacetate
PubChem CID174371182
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name[4-(aminomethyl)phenyl] 2-oxoacetate
SMILESNCc1ccc(OC(=O)C=O)cc1
InChIInChI=1S/C9H9NO3/c10-5-7-1-3-8(4-2-7)13-9(12)6-11/h1-4,6H,5,10H2
InChIKeyKKOBEYYCUJWPEX-UHFFFAOYSA-N
XLogP0.25
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(aminomethyl)phenyl] hydrogen carbonate
CID 140909552
bis[4-[4-(aminomethyl)phenyl]phenyl] carbonate
CID 140708041
[4-(aminomethyl)phenyl] propanoate
CID 23063742
(4-aminophenyl) (E)-3-[4-(aminomethyl)phenyl]prop-2-enoate
CID 174578586
(4-methoxyphenyl) 2-oxoacetate
CID 165359062
(4-carbamoylphenyl) 4-(aminomethyl)benzoate
CID 166334939
[4-(aminomethyl)phenyl] oxirane-2-carboxylate
CID 174870874
[4-(aminomethyl)phenyl] 3,5-diaminobenzoate
CID 174436412
[4-(aminomethyl)phenyl] 2-acetyloxypropanoate
CID 91155705
[4-(aminomethyl)phenyl] naphthalen-2-yl carbonate
CID 86295383
[4-(aminomethyl)phenyl] 4-chlorobenzoate;ethane
CID 144735667
[4-(2-oxoethyl)phenyl] prop-2-enoate
CID 141400952

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)phenyl] 2-oxoacetate?
The IUPAC name of [4-(aminomethyl)phenyl] 2-oxoacetate (CID 174371182) is [4-(aminomethyl)phenyl] 2-oxoacetate.
What is the SMILES notation for [4-(aminomethyl)phenyl] 2-oxoacetate?
The canonical SMILES for [4-(aminomethyl)phenyl] 2-oxoacetate is NCc1ccc(OC(=O)C=O)cc1.
What is the InChIKey of [4-(aminomethyl)phenyl] 2-oxoacetate?
The InChIKey is KKOBEYYCUJWPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c10-5-7-1-3-8(4-2-7)13-9(12)6-11/h1-4,6H,5,10H2.
What are the key properties of [4-(aminomethyl)phenyl] 2-oxoacetate?
[4-(aminomethyl)phenyl] 2-oxoacetate has a molecular weight of 179.17 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)phenyl] 2-oxoacetate is sourced from PubChem (CID 174371182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).