1-naphthalen-2-yl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea

C22H18N4O5 — CID 108890272

IUPAC1-naphthalen-2-yl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
SMILESO=C(NCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C22H18N4O5/c27-20-18-9-8-17(26(30)31)13-19(18)21(28)25(20)11-3-10-23-22(29)24-16-7-6-14-4-1-2-5-15(14)12-16/h1-2,4-9,12-13H,3,10-11H2,(H2,23,24,29)
InChIKeyNAJNUTYWBGQPCK-UHFFFAOYSA-N
MW418.41 g/mol
LogP3.56
Rot. Bonds6

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

1-naphthalen-2-yl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea (PubChem CID 108890272) has the molecular formula C22H18N4O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is 1-naphthalen-2-yl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea.

Molecular Properties

Compound Name1-naphthalen-2-yl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
PubChem CID108890272
Molecular FormulaC22H18N4O5
Molecular Weight418.41 g/mol
Exact Mass418.13
IUPAC Name1-naphthalen-2-yl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
SMILESO=C(NCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C22H18N4O5/c27-20-18-9-8-17(26(30)31)13-19(18)21(28)25(20)11-3-10-23-22(29)24-16-7-6-14-4-1-2-5-15(14)12-16/h1-2,4-9,12-13H,3,10-11H2,(H2,23,24,29)
InChIKeyNAJNUTYWBGQPCK-UHFFFAOYSA-N
XLogP3.56
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-2-yl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea?
The IUPAC name of 1-naphthalen-2-yl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea (CID 108890272) is 1-naphthalen-2-yl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea.
What is the SMILES notation for 1-naphthalen-2-yl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea?
The canonical SMILES for 1-naphthalen-2-yl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea is O=C(NCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1ccc2ccccc2c1.
What is the InChIKey of 1-naphthalen-2-yl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea?
The InChIKey is NAJNUTYWBGQPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5/c27-20-18-9-8-17(26(30)31)13-19(18)21(28)25(20)11-3-10-23-22(29)24-16-7-6-14-4-1-2-5-15(14)12-16/h1-2,4-9,12-13H,3,10-11H2,(H2,23,24,29).
What are the key properties of 1-naphthalen-2-yl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea?
1-naphthalen-2-yl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea has a molecular weight of 418.41 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-2-yl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea is sourced from PubChem (CID 108890272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).