acetonitrile;chloromethyl butanoate

C7H12ClNO2 — CID 175291971

IUPACacetonitrile;chloromethyl butanoate
SMILESCC#N.CCCC(=O)OCCl
InChIInChI=1S/C5H9ClO2.C2H3N/c1-2-3-5(7)8-4-6;1-2-3/h2-4H2,1H3;1H3
InChIKeyZDZIJCHLPTVLKN-UHFFFAOYSA-N
MW177.63 g/mol
LogP2.06
Rot. Bonds3

About acetonitrile;chloromethyl butanoate

acetonitrile;chloromethyl butanoate (PubChem CID 175291971) has the molecular formula C7H12ClNO2 and a molecular weight of 177.63 g/mol. Its IUPAC name is acetonitrile;chloromethyl butanoate.

Molecular Properties

Compound Nameacetonitrile;chloromethyl butanoate
PubChem CID175291971
Molecular FormulaC7H12ClNO2
Molecular Weight177.63 g/mol
Exact Mass177.06
IUPAC Nameacetonitrile;chloromethyl butanoate
SMILESCC#N.CCCC(=O)OCCl
InChIInChI=1S/C5H9ClO2.C2H3N/c1-2-3-5(7)8-4-6;1-2-3/h2-4H2,1H3;1H3
InChIKeyZDZIJCHLPTVLKN-UHFFFAOYSA-N
XLogP2.06
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.63
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

chloromethyl butanoate
CID 2725008
chloromethyl hexadecanoate
CID 13014287
ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762
acetonitrile;ethyl 3-hydroxypropanoate
CID 22990060
2-butanoyloxyethyl butanoate;methane
CID 161018761
methane;propyl butanoate
CID 157187060
chloromethyl 4-(diethylamino)-4-oxobutanoate
CID 19735934
[(2R)-1-chloro-3-cyanopropan-2-yl] butanoate
CID 101129195
3-(trichloro-λ4-sulfanyl)propyl butanoate
CID 134339197
butane-2,3-dione;ethyl butanoate
CID 158568600
ethyl butanoate;ethyl propanoate
CID 159309203

Frequently Asked Questions

What is the IUPAC name of acetonitrile;chloromethyl butanoate?
The IUPAC name of acetonitrile;chloromethyl butanoate (CID 175291971) is acetonitrile;chloromethyl butanoate.
What is the SMILES notation for acetonitrile;chloromethyl butanoate?
The canonical SMILES for acetonitrile;chloromethyl butanoate is CC#N.CCCC(=O)OCCl.
What is the InChIKey of acetonitrile;chloromethyl butanoate?
The InChIKey is ZDZIJCHLPTVLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO2.C2H3N/c1-2-3-5(7)8-4-6;1-2-3/h2-4H2,1H3;1H3.
What are the key properties of acetonitrile;chloromethyl butanoate?
acetonitrile;chloromethyl butanoate has a molecular weight of 177.63 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;chloromethyl butanoate is sourced from PubChem (CID 175291971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).