1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(pyridin-4-ylmethyl)urea

C18H17N5O5 — CID 108890185

About 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(pyridin-4-ylmethyl)urea

1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(pyridin-4-ylmethyl)urea (PubChem CID 108890185) has the molecular formula C18H17N5O5 and a molecular weight of 383.36 g/mol. Its IUPAC name is 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(pyridin-4-ylmethyl)urea
• PubChem CID: 108890185
• Molecular Formula: C18H17N5O5
• Molecular Weight: 383.36 g/mol
• Exact Mass: 383.12
• IUPAC Name: 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(pyridin-4-ylmethyl)urea
• SMILES: O=C(NCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NCc1ccncc1
• InChI: InChI=1S/C18H17N5O5/c24-16-14-3-2-13(23(27)28)10-15(14)17(25)22(16)9-1-6-20-18(26)21-11-12-4-7-19-8-5-12/h2-5,7-8,10H,1,6,9,11H2,(H2,20,21,26)
• InChIKey: AIOZJCMYIHRQGD-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 134.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.36
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(pyridin-4-ylmethyl)urea?

The IUPAC name of 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(pyridin-4-ylmethyl)urea (CID 108890185) is 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(pyridin-4-ylmethyl)urea.

What is the SMILES notation for 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(pyridin-4-ylmethyl)urea?

The canonical SMILES for 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(pyridin-4-ylmethyl)urea is O=C(NCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NCc1ccncc1.

What is the InChIKey of 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(pyridin-4-ylmethyl)urea?

The InChIKey is AIOZJCMYIHRQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O5/c24-16-14-3-2-13(23(27)28)10-15(14)17(25)22(16)9-1-6-20-18(26)21-11-12-4-7-19-8-5-12/h2-5,7-8,10H,1,6,9,11H2,(H2,20,21,26).

What are the key properties of 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(pyridin-4-ylmethyl)urea?

1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(pyridin-4-ylmethyl)urea has a molecular weight of 383.36 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 108890185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).