1-(3-nitrophenyl)-3-(pyridin-3-ylmethyl)urea

C13H12N4O3 — CID 4100428

IUPAC1-(3-nitrophenyl)-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H12N4O3/c18-13(15-9-10-3-2-6-14-8-10)16-11-4-1-5-12(7-11)17(19)20/h1-8H,9H2,(H2,15,16,18)
InChIKeyLVNFPIBESKXRSY-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.31
Rot. Bonds4

About 1-(3-nitrophenyl)-3-(pyridin-3-ylmethyl)urea

1-(3-nitrophenyl)-3-(pyridin-3-ylmethyl)urea (PubChem CID 4100428) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(3-nitrophenyl)-3-(pyridin-3-ylmethyl)urea
PubChem CID4100428
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name1-(3-nitrophenyl)-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H12N4O3/c18-13(15-9-10-3-2-6-14-8-10)16-11-4-1-5-12(7-11)17(19)20/h1-8H,9H2,(H2,15,16,18)
InChIKeyLVNFPIBESKXRSY-UHFFFAOYSA-N
XLogP2.31
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-nitrophenyl)-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-(3-nitrophenyl)-3-(pyridin-3-ylmethyl)urea (CID 4100428) is 1-(3-nitrophenyl)-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-(3-nitrophenyl)-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-(3-nitrophenyl)-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)-3-(pyridin-3-ylmethyl)urea?
The InChIKey is LVNFPIBESKXRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c18-13(15-9-10-3-2-6-14-8-10)16-11-4-1-5-12(7-11)17(19)20/h1-8H,9H2,(H2,15,16,18).
What are the key properties of 1-(3-nitrophenyl)-3-(pyridin-3-ylmethyl)urea?
1-(3-nitrophenyl)-3-(pyridin-3-ylmethyl)urea has a molecular weight of 272.26 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 4100428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).