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

C18H14Cl2N4O5 — CID 108890069

IUPAC1-(3,4-dichlorophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
SMILESO=C(NCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H14Cl2N4O5/c19-14-5-2-10(8-15(14)20)22-18(27)21-6-1-7-23-16(25)12-4-3-11(24(28)29)9-13(12)17(23)26/h2-5,8-9H,1,6-7H2,(H2,21,22,27)
InChIKeyWPKIYTUNCQIJHE-UHFFFAOYSA-N
MW437.24 g/mol
LogP3.71
Rot. Bonds6

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

1-(3,4-dichlorophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea (PubChem CID 108890069) has the molecular formula C18H14Cl2N4O5 and a molecular weight of 437.24 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
PubChem CID108890069
Molecular FormulaC18H14Cl2N4O5
Molecular Weight437.24 g/mol
Exact Mass436.03
IUPAC Name1-(3,4-dichlorophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
SMILESO=C(NCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H14Cl2N4O5/c19-14-5-2-10(8-15(14)20)22-18(27)21-6-1-7-23-16(25)12-4-3-11(24(28)29)9-13(12)17(23)26/h2-5,8-9H,1,6-7H2,(H2,21,22,27)
InChIKeyWPKIYTUNCQIJHE-UHFFFAOYSA-N
XLogP3.71
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.24
LogP ≤ 53.71
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

1-(4-chloro-3-nitrophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890151
1-(3,5-dichlorophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890309
1-naphthalen-2-yl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890272
1-(4-acetylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890162
1-(2-chloro-5-nitrophenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889411
1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(4-piperidin-1-ylphenyl)urea
CID 108890265
N-[2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]ethyl]acetamide
CID 108890314
1-(2,6-difluorophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890215
1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(pyridin-4-ylmethyl)urea
CID 108890185
1-tert-butyl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890112
1-(2-methylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890068
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890326

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea (CID 108890069) is 1-(3,4-dichlorophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea is O=C(NCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea?
The InChIKey is WPKIYTUNCQIJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N4O5/c19-14-5-2-10(8-15(14)20)22-18(27)21-6-1-7-23-16(25)12-4-3-11(24(28)29)9-13(12)17(23)26/h2-5,8-9H,1,6-7H2,(H2,21,22,27).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea?
1-(3,4-dichlorophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea has a molecular weight of 437.24 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea is sourced from PubChem (CID 108890069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).