6-chloro-1-cyclopropyl-3-(3-nitrophenyl)pyrimidine-2,4-dione

C13H10ClN3O4 — CID 59717115

IUPAC6-chloro-1-cyclopropyl-3-(3-nitrophenyl)pyrimidine-2,4-dione
SMILESO=c1cc(Cl)n(C2CC2)c(=O)n1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H10ClN3O4/c14-11-7-12(18)16(13(19)15(11)8-4-5-8)9-2-1-3-10(6-9)17(20)21/h1-3,6-8H,4-5H2
InChIKeyFOAJSGOQQYALSD-UHFFFAOYSA-N
MW307.69 g/mol
LogP1.90
Rot. Bonds3

About 6-chloro-1-cyclopropyl-3-(3-nitrophenyl)pyrimidine-2,4-dione

6-chloro-1-cyclopropyl-3-(3-nitrophenyl)pyrimidine-2,4-dione (PubChem CID 59717115) has the molecular formula C13H10ClN3O4 and a molecular weight of 307.69 g/mol. Its IUPAC name is 6-chloro-1-cyclopropyl-3-(3-nitrophenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-chloro-1-cyclopropyl-3-(3-nitrophenyl)pyrimidine-2,4-dione
PubChem CID59717115
Molecular FormulaC13H10ClN3O4
Molecular Weight307.69 g/mol
Exact Mass307.04
IUPAC Name6-chloro-1-cyclopropyl-3-(3-nitrophenyl)pyrimidine-2,4-dione
SMILESO=c1cc(Cl)n(C2CC2)c(=O)n1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H10ClN3O4/c14-11-7-12(18)16(13(19)15(11)8-4-5-8)9-2-1-3-10(6-9)17(20)21/h1-3,6-8H,4-5H2
InChIKeyFOAJSGOQQYALSD-UHFFFAOYSA-N
XLogP1.90
TPSA87.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.69
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 6-chloro-1-cyclopropyl-3-(3-nitrophenyl)pyrimidine-2,4-dione?
The IUPAC name of 6-chloro-1-cyclopropyl-3-(3-nitrophenyl)pyrimidine-2,4-dione (CID 59717115) is 6-chloro-1-cyclopropyl-3-(3-nitrophenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-chloro-1-cyclopropyl-3-(3-nitrophenyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-chloro-1-cyclopropyl-3-(3-nitrophenyl)pyrimidine-2,4-dione is O=c1cc(Cl)n(C2CC2)c(=O)n1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 6-chloro-1-cyclopropyl-3-(3-nitrophenyl)pyrimidine-2,4-dione?
The InChIKey is FOAJSGOQQYALSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O4/c14-11-7-12(18)16(13(19)15(11)8-4-5-8)9-2-1-3-10(6-9)17(20)21/h1-3,6-8H,4-5H2.
What are the key properties of 6-chloro-1-cyclopropyl-3-(3-nitrophenyl)pyrimidine-2,4-dione?
6-chloro-1-cyclopropyl-3-(3-nitrophenyl)pyrimidine-2,4-dione has a molecular weight of 307.69 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-cyclopropyl-3-(3-nitrophenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 59717115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).