3,3-dichloro-2-cyanopropanamide

C4H4Cl2N2O — CID 175353061

IUPAC3,3-dichloro-2-cyanopropanamide
SMILESN#CC(C(N)=O)C(Cl)Cl
InChIInChI=1S/C4H4Cl2N2O/c5-3(6)2(1-7)4(8)9/h2-3H,(H2,8,9)
InChIKeyYLULUHJPTXUMPL-UHFFFAOYSA-N
MW167.00 g/mol
LogP0.42
Rot. Bonds2

About 3,3-dichloro-2-cyanopropanamide

3,3-dichloro-2-cyanopropanamide (PubChem CID 175353061) has the molecular formula C4H4Cl2N2O and a molecular weight of 167.00 g/mol. Its IUPAC name is 3,3-dichloro-2-cyanopropanamide.

Molecular Properties

Compound Name3,3-dichloro-2-cyanopropanamide
PubChem CID175353061
Molecular FormulaC4H4Cl2N2O
Molecular Weight167.00 g/mol
Exact Mass165.97
IUPAC Name3,3-dichloro-2-cyanopropanamide
SMILESN#CC(C(N)=O)C(Cl)Cl
InChIInChI=1S/C4H4Cl2N2O/c5-3(6)2(1-7)4(8)9/h2-3H,(H2,8,9)
InChIKeyYLULUHJPTXUMPL-UHFFFAOYSA-N
XLogP0.42
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.00
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 10013275
(2S,4R)-2,4-dicyano-3-propylpentanediamide
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CID 130363740
2,4-dicyano-3,3-dimethylpentanediamide
CID 4230422
2-cyano-2-(dimethylamino)acetamide
CID 87781321
(3Z)-2-cyano-3-hydroxyiminopropanamide
CID 87558261
2-cyano-2-methylsulfonylacetamide
CID 71352728
2-(4-bromophenyl)-2-cyanoacetamide
CID 122640537
(2S)-2-acetamido-2-cyanoacetamide
CID 728882
2-cyano-3-oxopentanamide
CID 174475780
2-cyano-3-[(2,4,6-trichlorophenyl)diazenyl]hexanamide
CID 54154979
1,1-dichloroethane;urea
CID 158856998

Frequently Asked Questions

What is the IUPAC name of 3,3-dichloro-2-cyanopropanamide?
The IUPAC name of 3,3-dichloro-2-cyanopropanamide (CID 175353061) is 3,3-dichloro-2-cyanopropanamide.
What is the SMILES notation for 3,3-dichloro-2-cyanopropanamide?
The canonical SMILES for 3,3-dichloro-2-cyanopropanamide is N#CC(C(N)=O)C(Cl)Cl.
What is the InChIKey of 3,3-dichloro-2-cyanopropanamide?
The InChIKey is YLULUHJPTXUMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4Cl2N2O/c5-3(6)2(1-7)4(8)9/h2-3H,(H2,8,9).
What are the key properties of 3,3-dichloro-2-cyanopropanamide?
3,3-dichloro-2-cyanopropanamide has a molecular weight of 167.00 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloro-2-cyanopropanamide is sourced from PubChem (CID 175353061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).