CID 136729031

C15H17N3O5Si — CID 136729031

IUPAC—
SMILESC=C(O[Si]C(C)(C)C)C(=[N+]=[N-])C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17N3O5Si/c1-10(23-24-15(2,3)4)13(17-16)14(19)22-9-11-5-7-12(8-6-11)18(20)21/h5-8H,1,9H2,2-4H3
InChIKeyOIDGAZNETAQDMB-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.68
Rot. Bonds7

About CID 136729031

CID 136729031 (PubChem CID 136729031) has the molecular formula C15H17N3O5Si and a molecular weight of 347.40 g/mol.

Molecular Properties

Compound NameCID 136729031
PubChem CID136729031
Molecular FormulaC15H17N3O5Si
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name—
SMILESC=C(O[Si]C(C)(C)C)C(=[N+]=[N-])C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17N3O5Si/c1-10(23-24-15(2,3)4)13(17-16)14(19)22-9-11-5-7-12(8-6-11)18(20)21/h5-8H,1,9H2,2-4H3
InChIKeyOIDGAZNETAQDMB-UHFFFAOYSA-N
XLogP2.68
TPSA115.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl 2-diazo-4-[(2R,3R)-3-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-oxoazetidin-2-yl]-3-oxobutanoate
CID 54393073
1-O-[(4-nitrophenyl)methyl] 2-O-(2,2,2-trichloroethyl) oxalate
CID 70634202
carbonotrithioic acid;(4-nitrophenyl)methyl hydrogen carbonate
CID 174801367
(4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxobutanoate
CID 56625991
(4-nitrophenyl)methyl (4R)-2-diazo-4-[(3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
CID 135745735
(4-tert-butylphenyl)methyl 2-(4-nitrophenyl)acetate
CID 925980
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
(4-nitrophenyl)methyl 4-[3-(1-azidoethyl)-4-oxoazetidin-2-yl]-2-diazo-3-oxopentanoate
CID 155099635
(4-nitrophenyl)methyl 2-diazo-4-[(2R,3R)-3-[(1R)-1-(methoxycarbonylamino)ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
CID 155099517
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
methyl 2-diazo-3-[N-[2-(4-methoxyphenyl)ethyl]-4-nitroanilino]-3-oxopropanoate
CID 102094998
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406

Frequently Asked Questions

What is the IUPAC name of CID 136729031?
The IUPAC name of CID 136729031 (CID 136729031) is not available.
What is the SMILES notation for CID 136729031?
The canonical SMILES for CID 136729031 is C=C(O[Si]C(C)(C)C)C(=[N+]=[N-])C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of CID 136729031?
The InChIKey is OIDGAZNETAQDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5Si/c1-10(23-24-15(2,3)4)13(17-16)14(19)22-9-11-5-7-12(8-6-11)18(20)21/h5-8H,1,9H2,2-4H3.
What are the key properties of CID 136729031?
CID 136729031 has a molecular weight of 347.40 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136729031 is sourced from PubChem (CID 136729031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).