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

C18H14ClN5O7 — CID 108890151

IUPAC1-(4-chloro-3-nitrophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
SMILESO=C(NCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14ClN5O7/c19-14-5-2-10(8-15(14)24(30)31)21-18(27)20-6-1-7-22-16(25)12-4-3-11(23(28)29)9-13(12)17(22)26/h2-5,8-9H,1,6-7H2,(H2,20,21,27)
InChIKeyNVCNURYFFCRLHQ-UHFFFAOYSA-N
MW447.79 g/mol
LogP2.96
Rot. Bonds7

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

1-(4-chloro-3-nitrophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea (PubChem CID 108890151) has the molecular formula C18H14ClN5O7 and a molecular weight of 447.79 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
PubChem CID108890151
Molecular FormulaC18H14ClN5O7
Molecular Weight447.79 g/mol
Exact Mass447.06
IUPAC Name1-(4-chloro-3-nitrophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
SMILESO=C(NCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14ClN5O7/c19-14-5-2-10(8-15(14)24(30)31)21-18(27)20-6-1-7-22-16(25)12-4-3-11(23(28)29)9-13(12)17(22)26/h2-5,8-9H,1,6-7H2,(H2,20,21,27)
InChIKeyNVCNURYFFCRLHQ-UHFFFAOYSA-N
XLogP2.96
TPSA164.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.79
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(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
1-tert-butyl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890112
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-(2-methylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890068
1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(pyridin-4-ylmethyl)urea
CID 108890185
1-(2-hydroxypropyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890207

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea (CID 108890151) is 1-(4-chloro-3-nitrophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)-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([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea?
The InChIKey is NVCNURYFFCRLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O7/c19-14-5-2-10(8-15(14)24(30)31)21-18(27)20-6-1-7-22-16(25)12-4-3-11(23(28)29)9-13(12)17(22)26/h2-5,8-9H,1,6-7H2,(H2,20,21,27).
What are the key properties of 1-(4-chloro-3-nitrophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea?
1-(4-chloro-3-nitrophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea has a molecular weight of 447.79 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-nitrophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea is sourced from PubChem (CID 108890151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).