1-(2-chloro-5-nitrophenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea

C18H15ClN4O5 — CID 108889411

IUPAC1-(2-chloro-5-nitrophenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
SMILESO=C(NCCCN1C(=O)c2ccccc2C1=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H15ClN4O5/c19-14-7-6-11(23(27)28)10-15(14)21-18(26)20-8-3-9-22-16(24)12-4-1-2-5-13(12)17(22)25/h1-2,4-7,10H,3,8-9H2,(H2,20,21,26)
InChIKeyACMUEDGTWBEUQI-UHFFFAOYSA-N
MW402.79 g/mol
LogP3.06
Rot. Bonds6

About 1-(2-chloro-5-nitrophenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea

1-(2-chloro-5-nitrophenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea (PubChem CID 108889411) has the molecular formula C18H15ClN4O5 and a molecular weight of 402.79 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
PubChem CID108889411
Molecular FormulaC18H15ClN4O5
Molecular Weight402.79 g/mol
Exact Mass402.07
IUPAC Name1-(2-chloro-5-nitrophenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
SMILESO=C(NCCCN1C(=O)c2ccccc2C1=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H15ClN4O5/c19-14-7-6-11(23(27)28)10-15(14)21-18(26)20-8-3-9-22-16(24)12-4-1-2-5-13(12)17(22)25/h1-2,4-7,10H,3,8-9H2,(H2,20,21,26)
InChIKeyACMUEDGTWBEUQI-UHFFFAOYSA-N
XLogP3.06
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.79
LogP ≤ 53.06
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-(3,4-dichlorophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890069
1-(2-methylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890068
1-(3,5-dichlorophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890309
1-(4-chloro-3-nitrophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890151
1-(2-butan-2-ylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890359
1-naphthalen-2-yl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890272
1-(2,3-dichlorophenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889334
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889454
1-(2,6-difluorophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890215
1-(2-morpholin-4-ylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890263
1-(3-chloro-2-methylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889330
1-[(2-methylphenyl)methyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890382

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea (CID 108889411) is 1-(2-chloro-5-nitrophenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea is O=C(NCCCN1C(=O)c2ccccc2C1=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea?
The InChIKey is ACMUEDGTWBEUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O5/c19-14-7-6-11(23(27)28)10-15(14)21-18(26)20-8-3-9-22-16(24)12-4-1-2-5-13(12)17(22)25/h1-2,4-7,10H,3,8-9H2,(H2,20,21,26).
What are the key properties of 1-(2-chloro-5-nitrophenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea?
1-(2-chloro-5-nitrophenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea has a molecular weight of 402.79 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea is sourced from PubChem (CID 108889411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).