1-(5-chloro-2-methoxy-4-nitrophenyl)-3-(5-cyanopyrazin-2-yl)urea

C13H9ClN6O4 — CID 23646790

IUPAC1-(5-chloro-2-methoxy-4-nitrophenyl)-3-(5-cyanopyrazin-2-yl)urea
SMILESCOc1cc([N+](=O)[O-])c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIInChI=1S/C13H9ClN6O4/c1-24-11-3-10(20(22)23)8(14)2-9(11)18-13(21)19-12-6-16-7(4-15)5-17-12/h2-3,5-6H,1H3,(H2,17,18,19,21)
InChIKeyZSDRRWCBCAMCMS-UHFFFAOYSA-N
MW348.71 g/mol
LogP2.56
Rot. Bonds4

About 1-(5-chloro-2-methoxy-4-nitrophenyl)-3-(5-cyanopyrazin-2-yl)urea

1-(5-chloro-2-methoxy-4-nitrophenyl)-3-(5-cyanopyrazin-2-yl)urea (PubChem CID 23646790) has the molecular formula C13H9ClN6O4 and a molecular weight of 348.71 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxy-4-nitrophenyl)-3-(5-cyanopyrazin-2-yl)urea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxy-4-nitrophenyl)-3-(5-cyanopyrazin-2-yl)urea
PubChem CID23646790
Molecular FormulaC13H9ClN6O4
Molecular Weight348.71 g/mol
Exact Mass348.04
IUPAC Name1-(5-chloro-2-methoxy-4-nitrophenyl)-3-(5-cyanopyrazin-2-yl)urea
SMILESCOc1cc([N+](=O)[O-])c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIInChI=1S/C13H9ClN6O4/c1-24-11-3-10(20(22)23)8(14)2-9(11)18-13(21)19-12-6-16-7(4-15)5-17-12/h2-3,5-6H,1H3,(H2,17,18,19,21)
InChIKeyZSDRRWCBCAMCMS-UHFFFAOYSA-N
XLogP2.56
TPSA143.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.71
LogP ≤ 52.56
H-Bond Donors ≤ 52
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 1-(5-chloro-2-methoxy-4-nitrophenyl)-3-(5-cyanopyrazin-2-yl)urea?
The IUPAC name of 1-(5-chloro-2-methoxy-4-nitrophenyl)-3-(5-cyanopyrazin-2-yl)urea (CID 23646790) is 1-(5-chloro-2-methoxy-4-nitrophenyl)-3-(5-cyanopyrazin-2-yl)urea.
What is the SMILES notation for 1-(5-chloro-2-methoxy-4-nitrophenyl)-3-(5-cyanopyrazin-2-yl)urea?
The canonical SMILES for 1-(5-chloro-2-methoxy-4-nitrophenyl)-3-(5-cyanopyrazin-2-yl)urea is COc1cc([N+](=O)[O-])c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1.
What is the InChIKey of 1-(5-chloro-2-methoxy-4-nitrophenyl)-3-(5-cyanopyrazin-2-yl)urea?
The InChIKey is ZSDRRWCBCAMCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN6O4/c1-24-11-3-10(20(22)23)8(14)2-9(11)18-13(21)19-12-6-16-7(4-15)5-17-12/h2-3,5-6H,1H3,(H2,17,18,19,21).
What are the key properties of 1-(5-chloro-2-methoxy-4-nitrophenyl)-3-(5-cyanopyrazin-2-yl)urea?
1-(5-chloro-2-methoxy-4-nitrophenyl)-3-(5-cyanopyrazin-2-yl)urea has a molecular weight of 348.71 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxy-4-nitrophenyl)-3-(5-cyanopyrazin-2-yl)urea is sourced from PubChem (CID 23646790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).