CID 22342181

C21H18N2O5Si — CID 22342181

IUPAC—
SMILESCc1cccc([Si]OC(c2ccccc2[N+](=O)[O-])c2ccccc2[N+](=O)[O-])c1C
InChIInChI=1S/C21H18N2O5Si/c1-14-8-7-13-20(15(14)2)29-28-21(16-9-3-5-11-18(16)22(24)25)17-10-4-6-12-19(17)23(26)27/h3-13,21H,1-2H3
InChIKeyOENFNGQIBZZGKV-UHFFFAOYSA-N
MW406.47 g/mol
LogP4.17
Rot. Bonds7

About CID 22342181

CID 22342181 (PubChem CID 22342181) has the molecular formula C21H18N2O5Si and a molecular weight of 406.47 g/mol.

Molecular Properties

Compound NameCID 22342181
PubChem CID22342181
Molecular FormulaC21H18N2O5Si
Molecular Weight406.47 g/mol
Exact Mass406.10
IUPAC Name—
SMILESCc1cccc([Si]OC(c2ccccc2[N+](=O)[O-])c2ccccc2[N+](=O)[O-])c1C
InChIInChI=1S/C21H18N2O5Si/c1-14-8-7-13-20(15(14)2)29-28-21(16-9-3-5-11-18(16)22(24)25)17-10-4-6-12-19(17)23(26)27/h3-13,21H,1-2H3
InChIKeyOENFNGQIBZZGKV-UHFFFAOYSA-N
XLogP4.17
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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methyl (2S)-2-(2-nitrophenyl)propanoate
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1-(dibromomethyl)-2-nitrobenzene
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ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
2,3-dimethyl-N-(2-nitrophenyl)sulfanylaniline
CID 19167896
2-(N-bromo-2-methylanilino)-2-(2-nitrophenyl)acetonitrile
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1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene
CID 19080539
1-methyl-2,3-dinitrobenzene;hydrate
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Frequently Asked Questions

What is the IUPAC name of CID 22342181?
The IUPAC name of CID 22342181 (CID 22342181) is not available.
What is the SMILES notation for CID 22342181?
The canonical SMILES for CID 22342181 is Cc1cccc([Si]OC(c2ccccc2[N+](=O)[O-])c2ccccc2[N+](=O)[O-])c1C.
What is the InChIKey of CID 22342181?
The InChIKey is OENFNGQIBZZGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5Si/c1-14-8-7-13-20(15(14)2)29-28-21(16-9-3-5-11-18(16)22(24)25)17-10-4-6-12-19(17)23(26)27/h3-13,21H,1-2H3.
What are the key properties of CID 22342181?
CID 22342181 has a molecular weight of 406.47 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 22342181 is sourced from PubChem (CID 22342181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).