3-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)prop-2-enenitrile

C9H5ClN4 — CID 169483640

IUPAC3-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)prop-2-enenitrile
SMILESN#CC=Cc1c[nH]c2c(Cl)ncnc12
InChIInChI=1S/C9H5ClN4/c10-9-8-7(13-5-14-9)6(4-12-8)2-1-3-11/h1-2,4-5,12H
InChIKeyYVTULNQBILKQQU-UHFFFAOYSA-N
MW204.62 g/mol
LogP2.15
Rot. Bonds1

About 3-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)prop-2-enenitrile

3-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)prop-2-enenitrile (PubChem CID 169483640) has the molecular formula C9H5ClN4 and a molecular weight of 204.62 g/mol. Its IUPAC name is 3-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)prop-2-enenitrile
PubChem CID169483640
Molecular FormulaC9H5ClN4
Molecular Weight204.62 g/mol
Exact Mass204.02
IUPAC Name3-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)prop-2-enenitrile
SMILESN#CC=Cc1c[nH]c2c(Cl)ncnc12
InChIInChI=1S/C9H5ClN4/c10-9-8-7(13-5-14-9)6(4-12-8)2-1-3-11/h1-2,4-5,12H
InChIKeyYVTULNQBILKQQU-UHFFFAOYSA-N
XLogP2.15
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.62
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)prop-2-enenitrile?
The IUPAC name of 3-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)prop-2-enenitrile (CID 169483640) is 3-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)prop-2-enenitrile?
The canonical SMILES for 3-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)prop-2-enenitrile is N#CC=Cc1c[nH]c2c(Cl)ncnc12.
What is the InChIKey of 3-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)prop-2-enenitrile?
The InChIKey is YVTULNQBILKQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN4/c10-9-8-7(13-5-14-9)6(4-12-8)2-1-3-11/h1-2,4-5,12H.
What are the key properties of 3-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)prop-2-enenitrile?
3-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)prop-2-enenitrile has a molecular weight of 204.62 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)prop-2-enenitrile is sourced from PubChem (CID 169483640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).