3-(2-chlorophenoxy)-N,N-bis(cyanomethyl)propanamide

C13H12ClN3O2 — CID 60613497

IUPAC3-(2-chlorophenoxy)-N,N-bis(cyanomethyl)propanamide
SMILESN#CCN(CC#N)C(=O)CCOc1ccccc1Cl
InChIInChI=1S/C13H12ClN3O2/c14-11-3-1-2-4-12(11)19-10-5-13(18)17(8-6-15)9-7-16/h1-4H,5,8-10H2
InChIKeyDMYQUTHDBPWPFU-UHFFFAOYSA-N
MW277.71 g/mol
LogP1.98
Rot. Bonds6

About 3-(2-chlorophenoxy)-N,N-bis(cyanomethyl)propanamide

3-(2-chlorophenoxy)-N,N-bis(cyanomethyl)propanamide (PubChem CID 60613497) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is 3-(2-chlorophenoxy)-N,N-bis(cyanomethyl)propanamide.

Molecular Properties

Compound Name3-(2-chlorophenoxy)-N,N-bis(cyanomethyl)propanamide
PubChem CID60613497
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name3-(2-chlorophenoxy)-N,N-bis(cyanomethyl)propanamide
SMILESN#CCN(CC#N)C(=O)CCOc1ccccc1Cl
InChIInChI=1S/C13H12ClN3O2/c14-11-3-1-2-4-12(11)19-10-5-13(18)17(8-6-15)9-7-16/h1-4H,5,8-10H2
InChIKeyDMYQUTHDBPWPFU-UHFFFAOYSA-N
XLogP1.98
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[carboxymethyl-[3-(2-chlorophenoxy)propanoyl]amino]acetic acid
CID 63651815
N,N-bis(cyanomethyl)-3-phenoxypropanamide
CID 60592055
2-[3-(2-chlorophenoxy)propanoyl-propylamino]acetic acid
CID 61011692
3-[3-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid
CID 60988513
3-(2-aminophenoxy)-N,N-bis(2-cyanoethyl)propanamide
CID 61116679
2-[3-(2-chlorophenoxy)propanoyl-methylamino]-2-methylpropanoic acid
CID 62817927
3-(2-chlorophenoxy)-N-cyclopropyl-N-(2-hydroxyethyl)propanamide
CID 43576626
2-[3-(2-chlorophenoxy)propanoyl-cyclopropylamino]acetic acid
CID 60826398
4-chloro-N-[2-(2-chlorophenoxy)ethyl]-N-methylbutanamide
CID 63307914
1-[3-(2-chlorophenoxy)propyl]-3-(2-cyanoethyl)urea
CID 108883678
2-(2-chlorophenoxy)-N,N-dimethylacetamide
CID 28639790
2-chloro-N-[2-[2-(2-chlorophenoxy)ethyl-methylamino]-2-oxoethyl]benzamide
CID 24551197

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenoxy)-N,N-bis(cyanomethyl)propanamide?
The IUPAC name of 3-(2-chlorophenoxy)-N,N-bis(cyanomethyl)propanamide (CID 60613497) is 3-(2-chlorophenoxy)-N,N-bis(cyanomethyl)propanamide.
What is the SMILES notation for 3-(2-chlorophenoxy)-N,N-bis(cyanomethyl)propanamide?
The canonical SMILES for 3-(2-chlorophenoxy)-N,N-bis(cyanomethyl)propanamide is N#CCN(CC#N)C(=O)CCOc1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenoxy)-N,N-bis(cyanomethyl)propanamide?
The InChIKey is DMYQUTHDBPWPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c14-11-3-1-2-4-12(11)19-10-5-13(18)17(8-6-15)9-7-16/h1-4H,5,8-10H2.
What are the key properties of 3-(2-chlorophenoxy)-N,N-bis(cyanomethyl)propanamide?
3-(2-chlorophenoxy)-N,N-bis(cyanomethyl)propanamide has a molecular weight of 277.71 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenoxy)-N,N-bis(cyanomethyl)propanamide is sourced from PubChem (CID 60613497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).