5-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]pentanoic acid

C15H15N3O7 — CID 70414611

IUPAC5-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]pentanoic acid
SMILESO=C(O)CCCCOc1ccc([N+](=O)[O-])c(/C=C2/NC(=O)NC2=O)c1
InChIInChI=1S/C15H15N3O7/c19-13(20)3-1-2-6-25-10-4-5-12(18(23)24)9(7-10)8-11-14(21)17-15(22)16-11/h4-5,7-8H,1-3,6H2,(H,19,20)(H2,16,17,21,22)/b11-8+
InChIKeyNWVHTRKZGOREJS-DHZHZOJOSA-N
MW349.30 g/mol
LogP1.41
Rot. Bonds8

About 5-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]pentanoic acid

5-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]pentanoic acid (PubChem CID 70414611) has the molecular formula C15H15N3O7 and a molecular weight of 349.30 g/mol. Its IUPAC name is 5-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]pentanoic acid.

Molecular Properties

Compound Name5-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]pentanoic acid
PubChem CID70414611
Molecular FormulaC15H15N3O7
Molecular Weight349.30 g/mol
Exact Mass349.09
IUPAC Name5-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]pentanoic acid
SMILESO=C(O)CCCCOc1ccc([N+](=O)[O-])c(/C=C2/NC(=O)NC2=O)c1
InChIInChI=1S/C15H15N3O7/c19-13(20)3-1-2-6-25-10-4-5-12(18(23)24)9(7-10)8-11-14(21)17-15(22)16-11/h4-5,7-8H,1-3,6H2,(H,19,20)(H2,16,17,21,22)/b11-8+
InChIKeyNWVHTRKZGOREJS-DHZHZOJOSA-N
XLogP1.41
TPSA147.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]pentanoate
CID 70415098
ethyl 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]butanoate
CID 70414235
(5E)-5-[[5-(2-ethoxyethoxy)-2-nitrophenyl]methylidene]imidazolidine-2,4-dione
CID 70414385
1-cyclohexyl-3-[3-[3-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]propyl]urea
CID 19773210
4-[5-[[5-(3-carboxypropoxy)-2-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655521
4-[4-nitro-3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]butanoic acid
CID 168573979
ethyl 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenyl]piperazine-1-carboxylate
CID 67907027
5-(4-methoxybutoxy)-2-nitrobenzoic acid
CID 102739582
4-(5-methoxy-2-nitrophenoxy)butanoic acid
CID 102702553
4-[3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenoxy]butanoic acid
CID 168626304
5-(2-nitrophenoxy)pentanoic acid
CID 28971679
(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]imidazolidine-2,4-dione
CID 6858430

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]pentanoic acid?
The IUPAC name of 5-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]pentanoic acid (CID 70414611) is 5-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]pentanoic acid.
What is the SMILES notation for 5-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]pentanoic acid?
The canonical SMILES for 5-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]pentanoic acid is O=C(O)CCCCOc1ccc([N+](=O)[O-])c(/C=C2/NC(=O)NC2=O)c1.
What is the InChIKey of 5-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]pentanoic acid?
The InChIKey is NWVHTRKZGOREJS-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H15N3O7/c19-13(20)3-1-2-6-25-10-4-5-12(18(23)24)9(7-10)8-11-14(21)17-15(22)16-11/h4-5,7-8H,1-3,6H2,(H,19,20)(H2,16,17,21,22)/b11-8+.
What are the key properties of 5-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]pentanoic acid?
5-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]pentanoic acid has a molecular weight of 349.30 g/mol, XLogP of 1.41, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]pentanoic acid is sourced from PubChem (CID 70414611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).