CID 163714937

C15H21ClIN4O3Si- — CID 163714937

IUPAC—
SMILESCC1Nc2c([N+](=O)[O-])cnc3c2c(c(Cl)n3COCC[Si](C)(C)C)[I-]1
InChIInChI=1S/C15H21ClIN4O3Si/c1-9-17-12-11-13(19-9)10(21(22)23)7-18-15(11)20(14(12)16)8-24-5-6-25(2,3)4/h7,9,19H,5-6,8H2,1-4H3/q-1
InChIKeyKZTLEYXZFBSUBD-UHFFFAOYSA-N
MW495.80 g/mol
LogP0.94
Rot. Bonds6

About CID 163714937

CID 163714937 (PubChem CID 163714937) has the molecular formula C15H21ClIN4O3Si- and a molecular weight of 495.80 g/mol.

Molecular Properties

Compound NameCID 163714937
PubChem CID163714937
Molecular FormulaC15H21ClIN4O3Si-
Molecular Weight495.80 g/mol
Exact Mass495.01
IUPAC Name—
SMILESCC1Nc2c([N+](=O)[O-])cnc3c2c(c(Cl)n3COCC[Si](C)(C)C)[I-]1
InChIInChI=1S/C15H21ClIN4O3Si/c1-9-17-12-11-13(19-9)10(21(22)23)7-18-15(11)20(14(12)16)8-24-5-6-25(2,3)4/h7,9,19H,5-6,8H2,1-4H3/q-1
InChIKeyKZTLEYXZFBSUBD-UHFFFAOYSA-N
XLogP0.94
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.80
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163714937?
The IUPAC name of CID 163714937 (CID 163714937) is not available.
What is the SMILES notation for CID 163714937?
The canonical SMILES for CID 163714937 is CC1Nc2c([N+](=O)[O-])cnc3c2c(c(Cl)n3COCC[Si](C)(C)C)[I-]1.
What is the InChIKey of CID 163714937?
The InChIKey is KZTLEYXZFBSUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClIN4O3Si/c1-9-17-12-11-13(19-9)10(21(22)23)7-18-15(11)20(14(12)16)8-24-5-6-25(2,3)4/h7,9,19H,5-6,8H2,1-4H3/q-1.
What are the key properties of CID 163714937?
CID 163714937 has a molecular weight of 495.80 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163714937 is sourced from PubChem (CID 163714937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).