1-(3-nitro-4-pyridinyl)-3-[(3-pyridin-2-ylphenyl)methyl]urea

C18H15N5O3 — CID 75501317

IUPAC1-(3-nitro-4-pyridinyl)-3-[(3-pyridin-2-ylphenyl)methyl]urea
SMILESO=C(NCc1cccc(-c2ccccn2)c1)Nc1ccncc1[N+](=O)[O-]
InChIInChI=1S/C18H15N5O3/c24-18(22-16-7-9-19-12-17(16)23(25)26)21-11-13-4-3-5-14(10-13)15-6-1-2-8-20-15/h1-10,12H,11H2,(H2,19,21,22,24)
InChIKeyJOAHTUNWSMLKAJ-UHFFFAOYSA-N
MW349.35 g/mol
LogP3.37
Rot. Bonds5

About 1-(3-nitro-4-pyridinyl)-3-[(3-pyridin-2-ylphenyl)methyl]urea

1-(3-nitro-4-pyridinyl)-3-[(3-pyridin-2-ylphenyl)methyl]urea (PubChem CID 75501317) has the molecular formula C18H15N5O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is 1-(3-nitro-4-pyridinyl)-3-[(3-pyridin-2-ylphenyl)methyl]urea.

Molecular Properties

Compound Name1-(3-nitro-4-pyridinyl)-3-[(3-pyridin-2-ylphenyl)methyl]urea
PubChem CID75501317
Molecular FormulaC18H15N5O3
Molecular Weight349.35 g/mol
Exact Mass349.12
IUPAC Name1-(3-nitro-4-pyridinyl)-3-[(3-pyridin-2-ylphenyl)methyl]urea
SMILESO=C(NCc1cccc(-c2ccccn2)c1)Nc1ccncc1[N+](=O)[O-]
InChIInChI=1S/C18H15N5O3/c24-18(22-16-7-9-19-12-17(16)23(25)26)21-11-13-4-3-5-14(10-13)15-6-1-2-8-20-15/h1-10,12H,11H2,(H2,19,21,22,24)
InChIKeyJOAHTUNWSMLKAJ-UHFFFAOYSA-N
XLogP3.37
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-nitro-4-pyridinyl)-3-[(3-pyridin-2-ylphenyl)methyl]urea?
The IUPAC name of 1-(3-nitro-4-pyridinyl)-3-[(3-pyridin-2-ylphenyl)methyl]urea (CID 75501317) is 1-(3-nitro-4-pyridinyl)-3-[(3-pyridin-2-ylphenyl)methyl]urea.
What is the SMILES notation for 1-(3-nitro-4-pyridinyl)-3-[(3-pyridin-2-ylphenyl)methyl]urea?
The canonical SMILES for 1-(3-nitro-4-pyridinyl)-3-[(3-pyridin-2-ylphenyl)methyl]urea is O=C(NCc1cccc(-c2ccccn2)c1)Nc1ccncc1[N+](=O)[O-].
What is the InChIKey of 1-(3-nitro-4-pyridinyl)-3-[(3-pyridin-2-ylphenyl)methyl]urea?
The InChIKey is JOAHTUNWSMLKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3/c24-18(22-16-7-9-19-12-17(16)23(25)26)21-11-13-4-3-5-14(10-13)15-6-1-2-8-20-15/h1-10,12H,11H2,(H2,19,21,22,24).
What are the key properties of 1-(3-nitro-4-pyridinyl)-3-[(3-pyridin-2-ylphenyl)methyl]urea?
1-(3-nitro-4-pyridinyl)-3-[(3-pyridin-2-ylphenyl)methyl]urea has a molecular weight of 349.35 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitro-4-pyridinyl)-3-[(3-pyridin-2-ylphenyl)methyl]urea is sourced from PubChem (CID 75501317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).