CID 163725713

C18H30N2O5Si- — CID 163725713

IUPAC—
SMILESCC1(C)O[C@@H](c2ccncc2[N+](=O)[O-])C[C@H](O[Si-](C)(C)C(C)(C)C)[C@@H]1O
InChIInChI=1S/C18H30N2O5Si/c1-17(2,3)26(6,7)25-15-10-14(24-18(4,5)16(15)21)12-8-9-19-11-13(12)20(22)23/h8-9,11,14-16,21H,10H2,1-7H3/q-1/t14-,15+,16+/m1/s1
InChIKeyNDEXGANKSADTKO-PMPSAXMXSA-N
MW382.53 g/mol
LogP3.98
Rot. Bonds4

About CID 163725713

CID 163725713 (PubChem CID 163725713) has the molecular formula C18H30N2O5Si- and a molecular weight of 382.53 g/mol.

Molecular Properties

Compound NameCID 163725713
PubChem CID163725713
Molecular FormulaC18H30N2O5Si-
Molecular Weight382.53 g/mol
Exact Mass382.19
IUPAC Name—
SMILESCC1(C)O[C@@H](c2ccncc2[N+](=O)[O-])C[C@H](O[Si-](C)(C)C(C)(C)C)[C@@H]1O
InChIInChI=1S/C18H30N2O5Si/c1-17(2,3)26(6,7)25-15-10-14(24-18(4,5)16(15)21)12-8-9-19-11-13(12)20(22)23/h8-9,11,14-16,21H,10H2,1-7H3/q-1/t14-,15+,16+/m1/s1
InChIKeyNDEXGANKSADTKO-PMPSAXMXSA-N
XLogP3.98
TPSA94.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.98
H-Bond Donors ≤ 51
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

[(5R,7R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-yl] acetate
CID 86682539
[5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-yl] acetate
CID 66652626
6-(3-nitro-4-pyridinyl)oxane-3,4-diol
CID 123522109
2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-ol
CID 77241027
4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-2-methyl-6-(3-nitro-4-pyridinyl)oxan-3-ol
CID 131740657
[3-ethyl-3-hydroxy-2-methyl-6-(3-nitro-4-pyridinyl)oxan-4-yl] acetate
CID 66652442
triethyl-[[(5R)-8-methyl-5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]oct-7-en-7-yl]oxy]silane
CID 66652518
(2R,3R,6R)-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one
CID 67208262
4-(1,1-dimethylaziridin-1-ium-2-yl)-3-nitropyridine
CID 87745498
4-tert-butyl-3-nitropyridine
CID 59463874
8-[(dimethylamino)methyl]-5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-one
CID 66652576
2-(3-nitro-4-pyridinyl)oxan-3-ol
CID 123660818

Frequently Asked Questions

What is the IUPAC name of CID 163725713?
The IUPAC name of CID 163725713 (CID 163725713) is not available.
What is the SMILES notation for CID 163725713?
The canonical SMILES for CID 163725713 is CC1(C)O[C@@H](c2ccncc2[N+](=O)[O-])C[C@H](O[Si-](C)(C)C(C)(C)C)[C@@H]1O.
What is the InChIKey of CID 163725713?
The InChIKey is NDEXGANKSADTKO-PMPSAXMXSA-N. The full InChI is InChI=1S/C18H30N2O5Si/c1-17(2,3)26(6,7)25-15-10-14(24-18(4,5)16(15)21)12-8-9-19-11-13(12)20(22)23/h8-9,11,14-16,21H,10H2,1-7H3/q-1/t14-,15+,16+/m1/s1.
What are the key properties of CID 163725713?
CID 163725713 has a molecular weight of 382.53 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163725713 is sourced from PubChem (CID 163725713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).