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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Related Compounds

9-(3-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 62712878
2,6-bis(3-nitrophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 635208
(1R,2R,6R,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98420145
(1S,2S,6S,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11870018
(3aR,7aS)-2-(3-nitrophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2245221
4-hydroxy-3-(3-nitrophenyl)-1H-imidazol-2-one
CID 90721926
5,6-dichloro-2-(3-nitrophenyl)isoindole-1,3-dione
CID 3794451
(1S,2S,6S,7S)-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306191
2-chloro-5-methyl-8-(3-nitrophenyl)pyrido[2,3-d]pyrimidin-7-one
CID 142304219
1-(3-nitrophenyl)azetidine
CID 58663764
1-(3-nitrophenyl)pyrrolidine
CID 698267
3-(3-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
CID 43827976

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).