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

C16H20N4O5 — CID 108890112

IUPAC1-tert-butyl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
SMILESCC(C)(C)NC(=O)NCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C16H20N4O5/c1-16(2,3)18-15(23)17-7-4-8-19-13(21)11-6-5-10(20(24)25)9-12(11)14(19)22/h5-6,9H,4,7-8H2,1-3H3,(H2,17,18,23)
InChIKeyAVKLPBIUPXAXLD-UHFFFAOYSA-N
MW348.36 g/mol
LogP1.68
Rot. Bonds5

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

1-tert-butyl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea (PubChem CID 108890112) has the molecular formula C16H20N4O5 and a molecular weight of 348.36 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
PubChem CID108890112
Molecular FormulaC16H20N4O5
Molecular Weight348.36 g/mol
Exact Mass348.14
IUPAC Name1-tert-butyl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
SMILESCC(C)(C)NC(=O)NCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C16H20N4O5/c1-16(2,3)18-15(23)17-7-4-8-19-13(21)11-6-5-10(20(24)25)9-12(11)14(19)22/h5-6,9H,4,7-8H2,1-3H3,(H2,17,18,23)
InChIKeyAVKLPBIUPXAXLD-UHFFFAOYSA-N
XLogP1.68
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.68
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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Related Compounds

N-[2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]ethyl]acetamide
CID 108890314
1-(2-hydroxypropyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890207
1-(2-methylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890068
1-butan-2-yl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890103
1-(4-acetylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890162
1-(3,5-dichlorophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890309
1-(2,2-diethoxyethyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890412
1-[(2-methylphenyl)methyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890382
1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(pyridin-4-ylmethyl)urea
CID 108890185
1-(2,6-difluorophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890215
1-[2-(4-fluorophenyl)ethyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890330
1-(4-chloro-3-nitrophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890151

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea?
The IUPAC name of 1-tert-butyl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea (CID 108890112) is 1-tert-butyl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea?
The canonical SMILES for 1-tert-butyl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea is CC(C)(C)NC(=O)NCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of 1-tert-butyl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea?
The InChIKey is AVKLPBIUPXAXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O5/c1-16(2,3)18-15(23)17-7-4-8-19-13(21)11-6-5-10(20(24)25)9-12(11)14(19)22/h5-6,9H,4,7-8H2,1-3H3,(H2,17,18,23).
What are the key properties of 1-tert-butyl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea?
1-tert-butyl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea has a molecular weight of 348.36 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea is sourced from PubChem (CID 108890112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).