1-(6-methyl-2-pyridinyl)-3-(2-nitrophenyl)urea

C13H12N4O3 — CID 24761410

IUPAC1-(6-methyl-2-pyridinyl)-3-(2-nitrophenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H12N4O3/c1-9-5-4-8-12(14-9)16-13(18)15-10-6-2-3-7-11(10)17(19)20/h2-8H,1H3,(H2,14,15,16,18)
InChIKeySJBJQYXMCPZUHH-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.94
Rot. Bonds3

About 1-(6-methyl-2-pyridinyl)-3-(2-nitrophenyl)urea

1-(6-methyl-2-pyridinyl)-3-(2-nitrophenyl)urea (PubChem CID 24761410) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 1-(6-methyl-2-pyridinyl)-3-(2-nitrophenyl)urea.

Molecular Properties

Compound Name1-(6-methyl-2-pyridinyl)-3-(2-nitrophenyl)urea
PubChem CID24761410
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name1-(6-methyl-2-pyridinyl)-3-(2-nitrophenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H12N4O3/c1-9-5-4-8-12(14-9)16-13(18)15-10-6-2-3-7-11(10)17(19)20/h2-8H,1H3,(H2,14,15,16,18)
InChIKeySJBJQYXMCPZUHH-UHFFFAOYSA-N
XLogP2.94
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.94
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-(6-methyl-2-pyridinyl)-3-(2-nitrophenyl)urea?
The IUPAC name of 1-(6-methyl-2-pyridinyl)-3-(2-nitrophenyl)urea (CID 24761410) is 1-(6-methyl-2-pyridinyl)-3-(2-nitrophenyl)urea.
What is the SMILES notation for 1-(6-methyl-2-pyridinyl)-3-(2-nitrophenyl)urea?
The canonical SMILES for 1-(6-methyl-2-pyridinyl)-3-(2-nitrophenyl)urea is Cc1cccc(NC(=O)Nc2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of 1-(6-methyl-2-pyridinyl)-3-(2-nitrophenyl)urea?
The InChIKey is SJBJQYXMCPZUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-9-5-4-8-12(14-9)16-13(18)15-10-6-2-3-7-11(10)17(19)20/h2-8H,1H3,(H2,14,15,16,18).
What are the key properties of 1-(6-methyl-2-pyridinyl)-3-(2-nitrophenyl)urea?
1-(6-methyl-2-pyridinyl)-3-(2-nitrophenyl)urea has a molecular weight of 272.26 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-2-pyridinyl)-3-(2-nitrophenyl)urea is sourced from PubChem (CID 24761410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).