CID 139239943

C11H13N2O2Se — CID 139239943

IUPAC—
SMILES[H]/N=C(\[Se])N(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C11H13N2O2Se/c1-2-15-11(14)13(10(12)16)8-9-6-4-3-5-7-9/h3-7,12H,2,8H2,1H3/b12-10-
InChIKeyKEYIHXPBOAQUHH-BENRWUELSA-N
MW284.20 g/mol
LogP1.75
Rot. Bonds3

About CID 139239943

CID 139239943 (PubChem CID 139239943) has the molecular formula C11H13N2O2Se and a molecular weight of 284.20 g/mol.

Molecular Properties

Compound NameCID 139239943
PubChem CID139239943
Molecular FormulaC11H13N2O2Se
Molecular Weight284.20 g/mol
Exact Mass285.01
IUPAC Name—
SMILES[H]/N=C(\[Se])N(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C11H13N2O2Se/c1-2-15-11(14)13(10(12)16)8-9-6-4-3-5-7-9/h3-7,12H,2,8H2,1H3/b12-10-
InChIKeyKEYIHXPBOAQUHH-BENRWUELSA-N
XLogP1.75
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(2-phenylethyl)-N-propanoylcarbamate
CID 71095623
benzyl(phenylmethoxycarbonyl)carbamic acid;N,N-dimethylmethanamine
CID 175696861
ethyl 3-(N-benzylanilino)-2-imino-3-oxopropanoate
CID 122227950
methyl N-benzyl-N-methoxycarbonylcarbamate
CID 23462472
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
2-[benzyl(ethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 10711290
3-amino-N-benzyl-N-propanoylpropanamide
CID 155456873
ethyl 2-imino-4-phenylbutanoate
CID 89001230
3-amino-N-benzyl-3-imino-N-methylpropanamide
CID 99990430
ethyl N-(2-phenylethyl)-N-phenylmethoxycarbamate
CID 125470333
ethyl 2-[benzyl(2-fluoroethyl)amino]acetate
CID 80602116
ethyl 3-[acetyl(benzyl)amino]propanoate
CID 14922098

Frequently Asked Questions

What is the IUPAC name of CID 139239943?
The IUPAC name of CID 139239943 (CID 139239943) is not available.
What is the SMILES notation for CID 139239943?
The canonical SMILES for CID 139239943 is [H]/N=C(\[Se])N(Cc1ccccc1)C(=O)OCC.
What is the InChIKey of CID 139239943?
The InChIKey is KEYIHXPBOAQUHH-BENRWUELSA-N. The full InChI is InChI=1S/C11H13N2O2Se/c1-2-15-11(14)13(10(12)16)8-9-6-4-3-5-7-9/h3-7,12H,2,8H2,1H3/b12-10-.
What are the key properties of CID 139239943?
CID 139239943 has a molecular weight of 284.20 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139239943 is sourced from PubChem (CID 139239943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).