2-chloro-5-nitropyrimidine;2-chloropyrimidin-5-amine

C8H6Cl2N6O2 — CID 158095022

IUPAC2-chloro-5-nitropyrimidine;2-chloropyrimidin-5-amine
SMILESNc1cnc(Cl)nc1.O=[N+]([O-])c1cnc(Cl)nc1
InChIInChI=1S/C4H2ClN3O2.C4H4ClN3/c5-4-6-1-3(2-7-4)8(9)10;5-4-7-1-3(6)2-8-4/h1-2H;1-2H,6H2
InChIKeyFOOIJUZEWZFFED-UHFFFAOYSA-N
MW289.08 g/mol
LogP1.75
Rot. Bonds1

About 2-chloro-5-nitropyrimidine;2-chloropyrimidin-5-amine

2-chloro-5-nitropyrimidine;2-chloropyrimidin-5-amine (PubChem CID 158095022) has the molecular formula C8H6Cl2N6O2 and a molecular weight of 289.08 g/mol. Its IUPAC name is 2-chloro-5-nitropyrimidine;2-chloropyrimidin-5-amine.

Molecular Properties

Compound Name2-chloro-5-nitropyrimidine;2-chloropyrimidin-5-amine
PubChem CID158095022
Molecular FormulaC8H6Cl2N6O2
Molecular Weight289.08 g/mol
Exact Mass287.99
IUPAC Name2-chloro-5-nitropyrimidine;2-chloropyrimidin-5-amine
SMILESNc1cnc(Cl)nc1.O=[N+]([O-])c1cnc(Cl)nc1
InChIInChI=1S/C4H2ClN3O2.C4H4ClN3/c5-4-6-1-3(2-7-4)8(9)10;5-4-7-1-3(6)2-8-4/h1-2H;1-2H,6H2
InChIKeyFOOIJUZEWZFFED-UHFFFAOYSA-N
XLogP1.75
TPSA120.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.08
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitropyrimidine;2-chloropyrimidin-5-amine?
The IUPAC name of 2-chloro-5-nitropyrimidine;2-chloropyrimidin-5-amine (CID 158095022) is 2-chloro-5-nitropyrimidine;2-chloropyrimidin-5-amine.
What is the SMILES notation for 2-chloro-5-nitropyrimidine;2-chloropyrimidin-5-amine?
The canonical SMILES for 2-chloro-5-nitropyrimidine;2-chloropyrimidin-5-amine is Nc1cnc(Cl)nc1.O=[N+]([O-])c1cnc(Cl)nc1.
What is the InChIKey of 2-chloro-5-nitropyrimidine;2-chloropyrimidin-5-amine?
The InChIKey is FOOIJUZEWZFFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2ClN3O2.C4H4ClN3/c5-4-6-1-3(2-7-4)8(9)10;5-4-7-1-3(6)2-8-4/h1-2H;1-2H,6H2.
What are the key properties of 2-chloro-5-nitropyrimidine;2-chloropyrimidin-5-amine?
2-chloro-5-nitropyrimidine;2-chloropyrimidin-5-amine has a molecular weight of 289.08 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitropyrimidine;2-chloropyrimidin-5-amine is sourced from PubChem (CID 158095022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).