N-(chloromethyl)-N-(cyanomethyl)acetamide

C5H7ClN2O — CID 13254816

IUPACN-(chloromethyl)-N-(cyanomethyl)acetamide
SMILESCC(=O)N(CCl)CC#N
InChIInChI=1S/C5H7ClN2O/c1-5(9)8(4-6)3-2-7/h3-4H2,1H3
InChIKeyIBDQMQIFKZXODJ-UHFFFAOYSA-N
MW146.58 g/mol
LogP0.55
Rot. Bonds2

About N-(chloromethyl)-N-(cyanomethyl)acetamide

N-(chloromethyl)-N-(cyanomethyl)acetamide (PubChem CID 13254816) has the molecular formula C5H7ClN2O and a molecular weight of 146.58 g/mol. Its IUPAC name is N-(chloromethyl)-N-(cyanomethyl)acetamide.

Molecular Properties

Compound NameN-(chloromethyl)-N-(cyanomethyl)acetamide
PubChem CID13254816
Molecular FormulaC5H7ClN2O
Molecular Weight146.58 g/mol
Exact Mass146.02
IUPAC NameN-(chloromethyl)-N-(cyanomethyl)acetamide
SMILESCC(=O)N(CCl)CC#N
InChIInChI=1S/C5H7ClN2O/c1-5(9)8(4-6)3-2-7/h3-4H2,1H3
InChIKeyIBDQMQIFKZXODJ-UHFFFAOYSA-N
XLogP0.55
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.58
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-N-ethylacetamide
CID 14023628
1,1-bis(cyanomethyl)-3,3-dimethylurea
CID 116653848
2-chloro-N-(cyanomethyl)-N-ethylpropanamide
CID 131223053
3-[bis(cyanomethyl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82813360
N,N-bis(cyanomethyl)-2-ethoxyacetamide
CID 4187434
1-(cyanomethyl)-3,3-diethyl-1-propylurea
CID 79161064
N,N-bis(cyanomethyl)-2-(ethylamino)-2-methylpropanamide
CID 62831725
tert-butyl N-(cyanomethyl)-N-[2-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 23299905
N-(cyanomethyl)-N-ethyl-2-methylsulfonylacetamide
CID 62046057
4-chloro-N,N-bis(cyanomethyl)benzamide
CID 728640
N,N-dimethylacetamide;hexanedinitrile
CID 163600575
N,N-dimethylacetamide;oxalonitrile
CID 174761763

Frequently Asked Questions

What is the IUPAC name of N-(chloromethyl)-N-(cyanomethyl)acetamide?
The IUPAC name of N-(chloromethyl)-N-(cyanomethyl)acetamide (CID 13254816) is N-(chloromethyl)-N-(cyanomethyl)acetamide.
What is the SMILES notation for N-(chloromethyl)-N-(cyanomethyl)acetamide?
The canonical SMILES for N-(chloromethyl)-N-(cyanomethyl)acetamide is CC(=O)N(CCl)CC#N.
What is the InChIKey of N-(chloromethyl)-N-(cyanomethyl)acetamide?
The InChIKey is IBDQMQIFKZXODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClN2O/c1-5(9)8(4-6)3-2-7/h3-4H2,1H3.
What are the key properties of N-(chloromethyl)-N-(cyanomethyl)acetamide?
N-(chloromethyl)-N-(cyanomethyl)acetamide has a molecular weight of 146.58 g/mol, XLogP of 0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(chloromethyl)-N-(cyanomethyl)acetamide is sourced from PubChem (CID 13254816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).