4-chloropyrimidine-5-carbonitrile

C5H2ClN3 — CID 13126909

IUPAC4-chloropyrimidine-5-carbonitrile
SMILESN#Cc1cncnc1Cl
InChIInChI=1S/C5H2ClN3/c6-5-4(1-7)2-8-3-9-5/h2-3H
InChIKeyZVJJQADVZUHQTR-UHFFFAOYSA-N
MW139.54 g/mol
LogP1.00
Rot. Bonds

About 4-chloropyrimidine-5-carbonitrile

4-chloropyrimidine-5-carbonitrile (PubChem CID 13126909) has the molecular formula C5H2ClN3 and a molecular weight of 139.54 g/mol. Its IUPAC name is 4-chloropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-chloropyrimidine-5-carbonitrile
PubChem CID13126909
Molecular FormulaC5H2ClN3
Molecular Weight139.54 g/mol
Exact Mass138.99
IUPAC Name4-chloropyrimidine-5-carbonitrile
SMILESN#Cc1cncnc1Cl
InChIInChI=1S/C5H2ClN3/c6-5-4(1-7)2-8-3-9-5/h2-3H
InChIKeyZVJJQADVZUHQTR-UHFFFAOYSA-N
XLogP1.00
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.54
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Amino-5-pyrimidinecarbonitrile
CID 737208
2,4,5-Trichloropyrimidine
CID 237259
5-Chloropyrimidine-2-carbonitrile
CID 820198
2-Chloro-5-(trifluoromethyl)pyrimidine
CID 13317019
2,4-Diaminopyrimidine-5-carbonitrile
CID 282115
4-Chloropyrimidine
CID 642834
5-Chloropyrimidine
CID 12600384
Pyrimidine, 2,4-dichloro-5-methyl-
CID 74508
5-Methylpyrimidine
CID 74859
2,4-Dichloro-5-iodopyrimidine
CID 263438
2,4-Dichloro-5-fluoropyrimidine
CID 250705
4-Amino-2-chloropyrimidine-5-carbonitrile
CID 2801166

Frequently Asked Questions

What is the IUPAC name of 4-chloropyrimidine-5-carbonitrile?
The IUPAC name of 4-chloropyrimidine-5-carbonitrile (CID 13126909) is 4-chloropyrimidine-5-carbonitrile.
What is the SMILES notation for 4-chloropyrimidine-5-carbonitrile?
The canonical SMILES for 4-chloropyrimidine-5-carbonitrile is N#Cc1cncnc1Cl.
What is the InChIKey of 4-chloropyrimidine-5-carbonitrile?
The InChIKey is ZVJJQADVZUHQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2ClN3/c6-5-4(1-7)2-8-3-9-5/h2-3H.
What are the key properties of 4-chloropyrimidine-5-carbonitrile?
4-chloropyrimidine-5-carbonitrile has a molecular weight of 139.54 g/mol, XLogP of 1.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloropyrimidine-5-carbonitrile is sourced from PubChem (CID 13126909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).