(1-chloro-4-isocyanatobutan-2-yl)-diethoxysilane

C9H18ClNO3Si — CID 151254324

IUPAC(1-chloro-4-isocyanatobutan-2-yl)-diethoxysilane
SMILESCCO[SiH](OCC)C(CCl)CCN=C=O
InChIInChI=1S/C9H18ClNO3Si/c1-3-13-15(14-4-2)9(7-10)5-6-11-8-12/h9,15H,3-7H2,1-2H3
InChIKeyNSZURLIIHJNBCE-UHFFFAOYSA-N
MW251.79 g/mol
LogP1.61
Rot. Bonds9

About (1-chloro-4-isocyanatobutan-2-yl)-diethoxysilane

(1-chloro-4-isocyanatobutan-2-yl)-diethoxysilane (PubChem CID 151254324) has the molecular formula C9H18ClNO3Si and a molecular weight of 251.79 g/mol. Its IUPAC name is (1-chloro-4-isocyanatobutan-2-yl)-diethoxysilane.

Molecular Properties

Compound Name(1-chloro-4-isocyanatobutan-2-yl)-diethoxysilane
PubChem CID151254324
Molecular FormulaC9H18ClNO3Si
Molecular Weight251.79 g/mol
Exact Mass251.07
IUPAC Name(1-chloro-4-isocyanatobutan-2-yl)-diethoxysilane
SMILESCCO[SiH](OCC)C(CCl)CCN=C=O
InChIInChI=1S/C9H18ClNO3Si/c1-3-13-15(14-4-2)9(7-10)5-6-11-8-12/h9,15H,3-7H2,1-2H3
InChIKeyNSZURLIIHJNBCE-UHFFFAOYSA-N
XLogP1.61
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.79
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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

diethoxy(7-isocyanatoheptan-2-yl)silane
CID 154084037
(1-ethoxy-3-isocyanatopropyl)-dimethylsilane
CID 154163836
3-ethyl-1,5-diisocyanatopentane
CID 18990756
diethoxy-(1-isocyanato-4-methylpentyl)silane
CID 173033174
triethoxy(1-isocyanatohexan-3-yl)silane
CID 155699226
3,4-difluoro-1-isocyanatohexane
CID 151804401
1,3-diisocyanatobutane
CID 22019922
2-isocyanatoethoxy(dimethyl)silane
CID 123737598
2-isocyanatoethyl 3-chloro-2-methylpropanoate
CID 86067354
5-diethoxysilylheptan-1-amine
CID 154490581
diethoxymethyl(2-isocyanatoethyl)silane
CID 154128552
1-(2-hydroxy-4-isocyanatobutoxy)-4-isocyanatobutan-2-ol
CID 57244145

Frequently Asked Questions

What is the IUPAC name of (1-chloro-4-isocyanatobutan-2-yl)-diethoxysilane?
The IUPAC name of (1-chloro-4-isocyanatobutan-2-yl)-diethoxysilane (CID 151254324) is (1-chloro-4-isocyanatobutan-2-yl)-diethoxysilane.
What is the SMILES notation for (1-chloro-4-isocyanatobutan-2-yl)-diethoxysilane?
The canonical SMILES for (1-chloro-4-isocyanatobutan-2-yl)-diethoxysilane is CCO[SiH](OCC)C(CCl)CCN=C=O.
What is the InChIKey of (1-chloro-4-isocyanatobutan-2-yl)-diethoxysilane?
The InChIKey is NSZURLIIHJNBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO3Si/c1-3-13-15(14-4-2)9(7-10)5-6-11-8-12/h9,15H,3-7H2,1-2H3.
What are the key properties of (1-chloro-4-isocyanatobutan-2-yl)-diethoxysilane?
(1-chloro-4-isocyanatobutan-2-yl)-diethoxysilane has a molecular weight of 251.79 g/mol, XLogP of 1.61, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-4-isocyanatobutan-2-yl)-diethoxysilane is sourced from PubChem (CID 151254324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).