CID 144773362

C12H15N2O6Se — CID 144773362

IUPAC—
SMILESCOc1cc(CN[C@@H](C[Se])C(=O)O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C12H15N2O6Se/c1-19-10-3-7(5-13-8(6-21)12(15)16)9(14(17)18)4-11(10)20-2/h3-4,8,13H,5-6H2,1-2H3,(H,15,16)/t8-/m0/s1
InChIKeyDHRPLIUBZOKAFD-QMMMGPOBSA-N
MW362.22 g/mol
LogP0.74
Rot. Bonds8

About CID 144773362

CID 144773362 (PubChem CID 144773362) has the molecular formula C12H15N2O6Se and a molecular weight of 362.22 g/mol.

Molecular Properties

Compound NameCID 144773362
PubChem CID144773362
Molecular FormulaC12H15N2O6Se
Molecular Weight362.22 g/mol
Exact Mass363.01
IUPAC Name—
SMILESCOc1cc(CN[C@@H](C[Se])C(=O)O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C12H15N2O6Se/c1-19-10-3-7(5-13-8(6-21)12(15)16)9(14(17)18)4-11(10)20-2/h3-4,8,13H,5-6H2,1-2H3,(H,15,16)/t8-/m0/s1
InChIKeyDHRPLIUBZOKAFD-QMMMGPOBSA-N
XLogP0.74
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4,5-dimethoxy-2-nitrophenyl)methyl]propan-2-amine;oxalic acid
CID 90486184
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one
CID 83008688
(2S)-2-amino-4-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-4-oxobutanoic acid
CID 118912666
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-methylbutanamide
CID 24622437
4-bromo-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline;oxalic acid
CID 163326602
N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-sulfanylbutanamide
CID 89253886
chloro 2-(4,5-dimethoxy-2-nitrophenyl)acetate
CID 66825141
2-amino-2-(4,5-dimethoxy-2-nitrophenyl)acetic acid
CID 53419103
N-[(4-methoxy-2-nitro-5-propoxyphenyl)methyl]ethanamine
CID 112720449
ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methylamino]propanoate
CID 3985302
2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylamino]-N-propan-2-ylacetamide
CID 119106640

Frequently Asked Questions

What is the IUPAC name of CID 144773362?
The IUPAC name of CID 144773362 (CID 144773362) is not available.
What is the SMILES notation for CID 144773362?
The canonical SMILES for CID 144773362 is COc1cc(CN[C@@H](C[Se])C(=O)O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of CID 144773362?
The InChIKey is DHRPLIUBZOKAFD-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15N2O6Se/c1-19-10-3-7(5-13-8(6-21)12(15)16)9(14(17)18)4-11(10)20-2/h3-4,8,13H,5-6H2,1-2H3,(H,15,16)/t8-/m0/s1.
What are the key properties of CID 144773362?
CID 144773362 has a molecular weight of 362.22 g/mol, XLogP of 0.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 144773362 is sourced from PubChem (CID 144773362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).