chloromethane;4-chloropyrimidine-5-carbonitrile;ethane

C8H11Cl2N3 — CID 160597687

IUPACchloromethane;4-chloropyrimidine-5-carbonitrile;ethane
SMILESCC.CCl.N#Cc1cncnc1Cl
InChIInChI=1S/C5H2ClN3.C2H6.CH3Cl/c6-5-4(1-7)2-8-3-9-5;2*1-2/h2-3H;1-2H3;1H3
InChIKeyRDVWGUKJSOUYIL-UHFFFAOYSA-N
MW220.10 g/mol
LogP2.88
Rot. Bonds

About chloromethane;4-chloropyrimidine-5-carbonitrile;ethane

chloromethane;4-chloropyrimidine-5-carbonitrile;ethane (PubChem CID 160597687) has the molecular formula C8H11Cl2N3 and a molecular weight of 220.10 g/mol. Its IUPAC name is chloromethane;4-chloropyrimidine-5-carbonitrile;ethane.

Molecular Properties

Compound Namechloromethane;4-chloropyrimidine-5-carbonitrile;ethane
PubChem CID160597687
Molecular FormulaC8H11Cl2N3
Molecular Weight220.10 g/mol
Exact Mass219.03
IUPAC Namechloromethane;4-chloropyrimidine-5-carbonitrile;ethane
SMILESCC.CCl.N#Cc1cncnc1Cl
InChIInChI=1S/C5H2ClN3.C2H6.CH3Cl/c6-5-4(1-7)2-8-3-9-5;2*1-2/h2-3H;1-2H3;1H3
InChIKeyRDVWGUKJSOUYIL-UHFFFAOYSA-N
XLogP2.88
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.10
LogP ≤ 52.88
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

acetylene;4-aminopyrimidine-5-carbonitrile
CID 142135145
4-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-carbonitrile
CID 97290557
2-chloro-5-(trichloromethyl)pyridine-3-carbonitrile
CID 5077889
2-chloro-5-ethylpyridine-3-carbonitrile
CID 14569539
2-(tert-butylsulfanylmethyl)-4-chloropyrimidine-5-carbonitrile
CID 130541005
2-chloro-5-(2,6-dimethyl-4-pyridinyl)pyridine-3-carbonitrile
CID 20517022
4-chloro-5-(3,3-dimethylbutan-2-yl)pyrimidine
CID 176739063
4-[3-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile
CID 91166136
5-amino-4-chloropyridine-3-carbonitrile
CID 99981294
4-[cyclopropylmethyl(methyl)amino]pyrimidine-5-carbonitrile
CID 126979906
4-(3-methylbut-2-enylamino)pyrimidine-5-carbonitrile
CID 130541128
5-chloro-2-methoxypyridine-4-carbonitrile
CID 77230156

Frequently Asked Questions

What is the IUPAC name of chloromethane;4-chloropyrimidine-5-carbonitrile;ethane?
The IUPAC name of chloromethane;4-chloropyrimidine-5-carbonitrile;ethane (CID 160597687) is chloromethane;4-chloropyrimidine-5-carbonitrile;ethane.
What is the SMILES notation for chloromethane;4-chloropyrimidine-5-carbonitrile;ethane?
The canonical SMILES for chloromethane;4-chloropyrimidine-5-carbonitrile;ethane is CC.CCl.N#Cc1cncnc1Cl.
What is the InChIKey of chloromethane;4-chloropyrimidine-5-carbonitrile;ethane?
The InChIKey is RDVWGUKJSOUYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2ClN3.C2H6.CH3Cl/c6-5-4(1-7)2-8-3-9-5;2*1-2/h2-3H;1-2H3;1H3.
What are the key properties of chloromethane;4-chloropyrimidine-5-carbonitrile;ethane?
chloromethane;4-chloropyrimidine-5-carbonitrile;ethane has a molecular weight of 220.10 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;4-chloropyrimidine-5-carbonitrile;ethane is sourced from PubChem (CID 160597687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).