6-(2,5-dioxopyrrol-1-yl)-4-[(4-nitrophenoxy)carbonyloxymethyl]hexanoic acid

C18H18N2O9 — CID 90205221

IUPAC6-(2,5-dioxopyrrol-1-yl)-4-[(4-nitrophenoxy)carbonyloxymethyl]hexanoic acid
SMILESO=C(O)CCC(CCN1C(=O)C=CC1=O)COC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O9/c21-15-6-7-16(22)19(15)10-9-12(1-8-17(23)24)11-28-18(25)29-14-4-2-13(3-5-14)20(26)27/h2-7,12H,1,8-11H2,(H,23,24)
InChIKeyDXJPPVWMEDGYCG-UHFFFAOYSA-N
MW406.35 g/mol
LogP1.91
Rot. Bonds10

About 6-(2,5-dioxopyrrol-1-yl)-4-[(4-nitrophenoxy)carbonyloxymethyl]hexanoic acid

6-(2,5-dioxopyrrol-1-yl)-4-[(4-nitrophenoxy)carbonyloxymethyl]hexanoic acid (PubChem CID 90205221) has the molecular formula C18H18N2O9 and a molecular weight of 406.35 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-1-yl)-4-[(4-nitrophenoxy)carbonyloxymethyl]hexanoic acid.

Molecular Properties

Compound Name6-(2,5-dioxopyrrol-1-yl)-4-[(4-nitrophenoxy)carbonyloxymethyl]hexanoic acid
PubChem CID90205221
Molecular FormulaC18H18N2O9
Molecular Weight406.35 g/mol
Exact Mass406.10
IUPAC Name6-(2,5-dioxopyrrol-1-yl)-4-[(4-nitrophenoxy)carbonyloxymethyl]hexanoic acid
SMILESO=C(O)CCC(CCN1C(=O)C=CC1=O)COC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O9/c21-15-6-7-16(22)19(15)10-9-12(1-8-17(23)24)11-28-18(25)29-14-4-2-13(3-5-14)20(26)27/h2-7,12H,1,8-11H2,(H,23,24)
InChIKeyDXJPPVWMEDGYCG-UHFFFAOYSA-N
XLogP1.91
TPSA153.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

bis(4-nitrophenyl) carbonate;propanedioic acid
CID 87576808
[4-[4-methoxy-2-(methoxymethyl)butoxy]-2-[[4-methoxy-2-(methoxymethyl)butoxy]methyl]butyl] (4-nitrophenyl) carbonate
CID 157416698
[4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl (4-nitrophenyl) carbonate
CID 157277344
[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy-di(propan-2-yl)silyl]oxyphenyl]methyl (4-nitrophenyl) carbonate
CID 171109590
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
(4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate
CID 18475374
2-[3-(4-nitrophenoxy)carbonyloxypropoxy]acetic acid
CID 174240144
[3-(4-nitrophenoxy)carbonyloxy-2-propanoyloxypropyl] propanoate
CID 135193632
4,4-bis(4-nitrophenyl)butanoic acid
CID 57006475
(2S)-2-amino-5-(4-nitrophenoxy)-5-oxopentanoic acid
CID 71443717
(4S)-5-amino-4-(4-nitroanilino)-5-oxopentanoic acid
CID 76851981
2-(2,5-dioxopyrrol-1-yl)ethyl N-(4-nitrophenyl)carbamate
CID 71294606

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-4-[(4-nitrophenoxy)carbonyloxymethyl]hexanoic acid?
The IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-4-[(4-nitrophenoxy)carbonyloxymethyl]hexanoic acid (CID 90205221) is 6-(2,5-dioxopyrrol-1-yl)-4-[(4-nitrophenoxy)carbonyloxymethyl]hexanoic acid.
What is the SMILES notation for 6-(2,5-dioxopyrrol-1-yl)-4-[(4-nitrophenoxy)carbonyloxymethyl]hexanoic acid?
The canonical SMILES for 6-(2,5-dioxopyrrol-1-yl)-4-[(4-nitrophenoxy)carbonyloxymethyl]hexanoic acid is O=C(O)CCC(CCN1C(=O)C=CC1=O)COC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-(2,5-dioxopyrrol-1-yl)-4-[(4-nitrophenoxy)carbonyloxymethyl]hexanoic acid?
The InChIKey is DXJPPVWMEDGYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O9/c21-15-6-7-16(22)19(15)10-9-12(1-8-17(23)24)11-28-18(25)29-14-4-2-13(3-5-14)20(26)27/h2-7,12H,1,8-11H2,(H,23,24).
What are the key properties of 6-(2,5-dioxopyrrol-1-yl)-4-[(4-nitrophenoxy)carbonyloxymethyl]hexanoic acid?
6-(2,5-dioxopyrrol-1-yl)-4-[(4-nitrophenoxy)carbonyloxymethyl]hexanoic acid has a molecular weight of 406.35 g/mol, XLogP of 1.91, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxopyrrol-1-yl)-4-[(4-nitrophenoxy)carbonyloxymethyl]hexanoic acid is sourced from PubChem (CID 90205221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).