2-(C-methyl-N-phenylcarbonimidoyl)pentanoate

C13H16NO2- — CID 23175558

IUPAC2-(C-methyl-N-phenylcarbonimidoyl)pentanoate
SMILESCCCC(C(=O)[O-])/C(C)=N/c1ccccc1
InChIInChI=1S/C13H17NO2/c1-3-7-12(13(15)16)10(2)14-11-8-5-4-6-9-11/h4-6,8-9,12H,3,7H2,1-2H3,(H,15,16)/p-1/b14-10+
InChIKeyUQCHWGIGDIKVTA-GXDHUFHOSA-M
MW218.28 g/mol
LogP1.95
Rot. Bonds5

About 2-(C-methyl-N-phenylcarbonimidoyl)pentanoate

2-(C-methyl-N-phenylcarbonimidoyl)pentanoate (PubChem CID 23175558) has the molecular formula C13H16NO2- and a molecular weight of 218.28 g/mol. Its IUPAC name is 2-(C-methyl-N-phenylcarbonimidoyl)pentanoate.

Molecular Properties

Compound Name2-(C-methyl-N-phenylcarbonimidoyl)pentanoate
PubChem CID23175558
Molecular FormulaC13H16NO2-
Molecular Weight218.28 g/mol
Exact Mass218.12
IUPAC Name2-(C-methyl-N-phenylcarbonimidoyl)pentanoate
SMILESCCCC(C(=O)[O-])/C(C)=N/c1ccccc1
InChIInChI=1S/C13H17NO2/c1-3-7-12(13(15)16)10(2)14-11-8-5-4-6-9-11/h4-6,8-9,12H,3,7H2,1-2H3,(H,15,16)/p-1/b14-10+
InChIKeyUQCHWGIGDIKVTA-GXDHUFHOSA-M
XLogP1.95
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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dialuminum;tris(2-ethyl-3-oxobutanoate);tris(oxido(triphenyl)silane)
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sodium 2-phenoxypentanoate
CID 59946136
2-(2-phenylethyl)propanedioate
CID 21465102
bis(2-ethyl-3-oxobutanoate);platinum(2+)
CID 87075399
ethyl (2S)-2-[(Z)-N-benzamido-C-methylcarbonimidoyl]pentanoate
CID 40557497
2-phenoxycarbonylpentanoic acid
CID 54073131
dibutyl(diphenyl)phosphanium acetate
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2-[4-(diaminomethylideneamino)phenyl]pentanoic acid
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CID 174056917

Frequently Asked Questions

What is the IUPAC name of 2-(C-methyl-N-phenylcarbonimidoyl)pentanoate?
The IUPAC name of 2-(C-methyl-N-phenylcarbonimidoyl)pentanoate (CID 23175558) is 2-(C-methyl-N-phenylcarbonimidoyl)pentanoate.
What is the SMILES notation for 2-(C-methyl-N-phenylcarbonimidoyl)pentanoate?
The canonical SMILES for 2-(C-methyl-N-phenylcarbonimidoyl)pentanoate is CCCC(C(=O)[O-])/C(C)=N/c1ccccc1.
What is the InChIKey of 2-(C-methyl-N-phenylcarbonimidoyl)pentanoate?
The InChIKey is UQCHWGIGDIKVTA-GXDHUFHOSA-M. The full InChI is InChI=1S/C13H17NO2/c1-3-7-12(13(15)16)10(2)14-11-8-5-4-6-9-11/h4-6,8-9,12H,3,7H2,1-2H3,(H,15,16)/p-1/b14-10+.
What are the key properties of 2-(C-methyl-N-phenylcarbonimidoyl)pentanoate?
2-(C-methyl-N-phenylcarbonimidoyl)pentanoate has a molecular weight of 218.28 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(C-methyl-N-phenylcarbonimidoyl)pentanoate is sourced from PubChem (CID 23175558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).