1-(3-chloropropyl)-2,4-dioxopyrimidine-5-carbonitrile

C8H8ClN3O2 — CID 121209798

IUPAC1-(3-chloropropyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(CCCCl)c(=O)[nH]c1=O
InChIInChI=1S/C8H8ClN3O2/c9-2-1-3-12-5-6(4-10)7(13)11-8(12)14/h5H,1-3H2,(H,11,13,14)
InChIKeyZYAHENHHHBBIHQ-UHFFFAOYSA-N
MW213.62 g/mol
LogP0.04
Rot. Bonds3

About 1-(3-chloropropyl)-2,4-dioxopyrimidine-5-carbonitrile

1-(3-chloropropyl)-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 121209798) has the molecular formula C8H8ClN3O2 and a molecular weight of 213.62 g/mol. Its IUPAC name is 1-(3-chloropropyl)-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(3-chloropropyl)-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID121209798
Molecular FormulaC8H8ClN3O2
Molecular Weight213.62 g/mol
Exact Mass213.03
IUPAC Name1-(3-chloropropyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(CCCCl)c(=O)[nH]c1=O
InChIInChI=1S/C8H8ClN3O2/c9-2-1-3-12-5-6(4-10)7(13)11-8(12)14/h5H,1-3H2,(H,11,13,14)
InChIKeyZYAHENHHHBBIHQ-UHFFFAOYSA-N
XLogP0.04
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-(3-chloropropyl)-2,4-dioxopyrimidine-5-carbonitrile (CID 121209798) is 1-(3-chloropropyl)-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(3-chloropropyl)-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-(3-chloropropyl)-2,4-dioxopyrimidine-5-carbonitrile is N#Cc1cn(CCCCl)c(=O)[nH]c1=O.
What is the InChIKey of 1-(3-chloropropyl)-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is ZYAHENHHHBBIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3O2/c9-2-1-3-12-5-6(4-10)7(13)11-8(12)14/h5H,1-3H2,(H,11,13,14).
What are the key properties of 1-(3-chloropropyl)-2,4-dioxopyrimidine-5-carbonitrile?
1-(3-chloropropyl)-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 213.62 g/mol, XLogP of 0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 121209798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).