CID 164523807

C18H18N2O2Si — CID 164523807

IUPAC—
SMILESO=C=NCCc1ccccc1.O=C=NCCc1ccccc1.[Si]
InChIInChI=1S/2C9H9NO.Si/c2*11-8-10-7-6-9-4-2-1-3-5-9;/h2*1-5H,6-7H2;
InChIKeyCKZCLFYKADRFBR-UHFFFAOYSA-N
MW322.44 g/mol
LogP2.75
Rot. Bonds6

About CID 164523807

CID 164523807 (PubChem CID 164523807) has the molecular formula C18H18N2O2Si and a molecular weight of 322.44 g/mol.

Molecular Properties

Compound NameCID 164523807
PubChem CID164523807
Molecular FormulaC18H18N2O2Si
Molecular Weight322.44 g/mol
Exact Mass322.11
IUPAC Name—
SMILESO=C=NCCc1ccccc1.O=C=NCCc1ccccc1.[Si]
InChIInChI=1S/2C9H9NO.Si/c2*11-8-10-7-6-9-4-2-1-3-5-9;/h2*1-5H,6-7H2;
InChIKeyCKZCLFYKADRFBR-UHFFFAOYSA-N
XLogP2.75
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-isocyanatoethylbenzene;1-isocyanatooctadecane
CID 157275379
1-(2-isocyanatoethyl)-3-(isocyanatomethyl)benzene
CID 89223624
N-(2-phenylethyl)ethenimine
CID 22722334
3-isocyanato-1-phenylmethoxypropan-1-ol
CID 86584164
(4-isocyanato-1-phenylbutyl)benzene
CID 174773142
1,2-bis(4-isocyanatobutyl)benzene
CID 22719328
phenyl 2,6-diisocyanatohexanoate;2-phenylethylbenzene
CID 175844389
1-isocyanatooctadecane;phenylmethanol
CID 88770612
benzene;2-phenylethylbenzene
CID 18982764
ethane;1-isocyanato-4-(2-phenylethyl)benzene
CID 157152622
1-bromo-3-(3-isocyanatopropyl)benzene
CID 84800325
1-[2,3-bis(2-isocyanatoethyl)phenyl]sulfanyl-2,3-bis(2-isocyanatoethyl)benzene
CID 175008156

Frequently Asked Questions

What is the IUPAC name of CID 164523807?
The IUPAC name of CID 164523807 (CID 164523807) is not available.
What is the SMILES notation for CID 164523807?
The canonical SMILES for CID 164523807 is O=C=NCCc1ccccc1.O=C=NCCc1ccccc1.[Si].
What is the InChIKey of CID 164523807?
The InChIKey is CKZCLFYKADRFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H9NO.Si/c2*11-8-10-7-6-9-4-2-1-3-5-9;/h2*1-5H,6-7H2;.
What are the key properties of CID 164523807?
CID 164523807 has a molecular weight of 322.44 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164523807 is sourced from PubChem (CID 164523807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).