2-chloro-1-nitro-2H-pyrimidine

C4H4ClN3O2 — CID 67231394

IUPAC2-chloro-1-nitro-2H-pyrimidine
SMILESO=[N+]([O-])N1C=CC=NC1Cl
InChIInChI=1S/C4H4ClN3O2/c5-4-6-2-1-3-7(4)8(9)10/h1-4H
InChIKeyPNUDPICQPVLGJH-UHFFFAOYSA-N
MW161.55 g/mol
LogP0.60
Rot. Bonds1

About 2-chloro-1-nitro-2H-pyrimidine

2-chloro-1-nitro-2H-pyrimidine (PubChem CID 67231394) has the molecular formula C4H4ClN3O2 and a molecular weight of 161.55 g/mol. Its IUPAC name is 2-chloro-1-nitro-2H-pyrimidine.

Molecular Properties

Compound Name2-chloro-1-nitro-2H-pyrimidine
PubChem CID67231394
Molecular FormulaC4H4ClN3O2
Molecular Weight161.55 g/mol
Exact Mass161.00
IUPAC Name2-chloro-1-nitro-2H-pyrimidine
SMILESO=[N+]([O-])N1C=CC=NC1Cl
InChIInChI=1S/C4H4ClN3O2/c5-4-6-2-1-3-7(4)8(9)10/h1-4H
InChIKeyPNUDPICQPVLGJH-UHFFFAOYSA-N
XLogP0.60
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.55
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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-1-nitro-2H-pyrimidine?
The IUPAC name of 2-chloro-1-nitro-2H-pyrimidine (CID 67231394) is 2-chloro-1-nitro-2H-pyrimidine.
What is the SMILES notation for 2-chloro-1-nitro-2H-pyrimidine?
The canonical SMILES for 2-chloro-1-nitro-2H-pyrimidine is O=[N+]([O-])N1C=CC=NC1Cl.
What is the InChIKey of 2-chloro-1-nitro-2H-pyrimidine?
The InChIKey is PNUDPICQPVLGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClN3O2/c5-4-6-2-1-3-7(4)8(9)10/h1-4H.
What are the key properties of 2-chloro-1-nitro-2H-pyrimidine?
2-chloro-1-nitro-2H-pyrimidine has a molecular weight of 161.55 g/mol, XLogP of 0.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-nitro-2H-pyrimidine is sourced from PubChem (CID 67231394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).