2-[8-chloro-1-(cyanomethyl)-2,6-dioxo-7H-purin-3-yl]acetonitrile;2-(8-chloro-2,6-dioxo-7H-purin-3-yl)acetonitrile

C16H9Cl2N11O4 — CID 158288756

IUPAC2-[8-chloro-1-(cyanomethyl)-2,6-dioxo-7H-purin-3-yl]acetonitrile;2-(8-chloro-2,6-dioxo-7H-purin-3-yl)acetonitrile
SMILESN#CCn1c(=O)[nH]c(=O)c2[nH]c(Cl)nc21.N#CCn1c(=O)c2[nH]c(Cl)nc2n(CC#N)c1=O
InChIInChI=1S/C9H5ClN6O2.C7H4ClN5O2/c10-8-13-5-6(14-8)15(3-1-11)9(18)16(4-2-12)7(5)17;8-6-10-3-4(11-6)13(2-1-9)7(15)12-5(3)14/h3-4H2,(H,13,14);2H2,(H,10,11)(H,12,14,15)
InChIKeyGLCGVORWHKDRCB-UHFFFAOYSA-N
MW490.23 g/mol
LogP-0.82
Rot. Bonds3

About 2-[8-chloro-1-(cyanomethyl)-2,6-dioxo-7H-purin-3-yl]acetonitrile;2-(8-chloro-2,6-dioxo-7H-purin-3-yl)acetonitrile

2-[8-chloro-1-(cyanomethyl)-2,6-dioxo-7H-purin-3-yl]acetonitrile;2-(8-chloro-2,6-dioxo-7H-purin-3-yl)acetonitrile (PubChem CID 158288756) has the molecular formula C16H9Cl2N11O4 and a molecular weight of 490.23 g/mol. Its IUPAC name is 2-[8-chloro-1-(cyanomethyl)-2,6-dioxo-7H-purin-3-yl]acetonitrile;2-(8-chloro-2,6-dioxo-7H-purin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-[8-chloro-1-(cyanomethyl)-2,6-dioxo-7H-purin-3-yl]acetonitrile;2-(8-chloro-2,6-dioxo-7H-purin-3-yl)acetonitrile
PubChem CID158288756
Molecular FormulaC16H9Cl2N11O4
Molecular Weight490.23 g/mol
Exact Mass489.02
IUPAC Name2-[8-chloro-1-(cyanomethyl)-2,6-dioxo-7H-purin-3-yl]acetonitrile;2-(8-chloro-2,6-dioxo-7H-purin-3-yl)acetonitrile
SMILESN#CCn1c(=O)[nH]c(=O)c2[nH]c(Cl)nc21.N#CCn1c(=O)c2[nH]c(Cl)nc2n(CC#N)c1=O
InChIInChI=1S/C9H5ClN6O2.C7H4ClN5O2/c10-8-13-5-6(14-8)15(3-1-11)9(18)16(4-2-12)7(5)17;8-6-10-3-4(11-6)13(2-1-9)7(15)12-5(3)14/h3-4H2,(H,13,14);2H2,(H,10,11)(H,12,14,15)
InChIKeyGLCGVORWHKDRCB-UHFFFAOYSA-N
XLogP-0.82
TPSA227.59 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.23
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-1-(cyanomethyl)-2,6-dioxo-7H-purin-3-yl]acetonitrile;2-(8-chloro-2,6-dioxo-7H-purin-3-yl)acetonitrile?
The IUPAC name of 2-[8-chloro-1-(cyanomethyl)-2,6-dioxo-7H-purin-3-yl]acetonitrile;2-(8-chloro-2,6-dioxo-7H-purin-3-yl)acetonitrile (CID 158288756) is 2-[8-chloro-1-(cyanomethyl)-2,6-dioxo-7H-purin-3-yl]acetonitrile;2-(8-chloro-2,6-dioxo-7H-purin-3-yl)acetonitrile.
What is the SMILES notation for 2-[8-chloro-1-(cyanomethyl)-2,6-dioxo-7H-purin-3-yl]acetonitrile;2-(8-chloro-2,6-dioxo-7H-purin-3-yl)acetonitrile?
The canonical SMILES for 2-[8-chloro-1-(cyanomethyl)-2,6-dioxo-7H-purin-3-yl]acetonitrile;2-(8-chloro-2,6-dioxo-7H-purin-3-yl)acetonitrile is N#CCn1c(=O)[nH]c(=O)c2[nH]c(Cl)nc21.N#CCn1c(=O)c2[nH]c(Cl)nc2n(CC#N)c1=O.
What is the InChIKey of 2-[8-chloro-1-(cyanomethyl)-2,6-dioxo-7H-purin-3-yl]acetonitrile;2-(8-chloro-2,6-dioxo-7H-purin-3-yl)acetonitrile?
The InChIKey is GLCGVORWHKDRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN6O2.C7H4ClN5O2/c10-8-13-5-6(14-8)15(3-1-11)9(18)16(4-2-12)7(5)17;8-6-10-3-4(11-6)13(2-1-9)7(15)12-5(3)14/h3-4H2,(H,13,14);2H2,(H,10,11)(H,12,14,15).
What are the key properties of 2-[8-chloro-1-(cyanomethyl)-2,6-dioxo-7H-purin-3-yl]acetonitrile;2-(8-chloro-2,6-dioxo-7H-purin-3-yl)acetonitrile?
2-[8-chloro-1-(cyanomethyl)-2,6-dioxo-7H-purin-3-yl]acetonitrile;2-(8-chloro-2,6-dioxo-7H-purin-3-yl)acetonitrile has a molecular weight of 490.23 g/mol, XLogP of -0.82, 3 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-1-(cyanomethyl)-2,6-dioxo-7H-purin-3-yl]acetonitrile;2-(8-chloro-2,6-dioxo-7H-purin-3-yl)acetonitrile is sourced from PubChem (CID 158288756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).