nitric acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid

C18H18N2O6 — CID 56652366

IUPACnitric acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1.O=[N+]([O-])O
InChIInChI=1S/C18H17NO3.HNO3/c1-2-15(18(21)22)12-7-9-14(10-8-12)19-11-13-5-3-4-6-16(13)17(19)20;2-1(3)4/h3-10,15H,2,11H2,1H3,(H,21,22);(H,2,3,4)
InChIKeySCTHSEWQFNYSBG-UHFFFAOYSA-N
MW358.35 g/mol
LogP3.08
Rot. Bonds4

About nitric acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid

nitric acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid (PubChem CID 56652366) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is nitric acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid.

Molecular Properties

Compound Namenitric acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid
PubChem CID56652366
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Namenitric acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1.O=[N+]([O-])O
InChIInChI=1S/C18H17NO3.HNO3/c1-2-15(18(21)22)12-7-9-14(10-8-12)19-11-13-5-3-4-6-16(13)17(19)20;2-1(3)4/h3-10,15H,2,11H2,1H3,(H,21,22);(H,2,3,4)
InChIKeySCTHSEWQFNYSBG-UHFFFAOYSA-N
XLogP3.08
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butanedioic acid;(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid
CID 56652023
(2S)-2-[4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid
CID 177469287
3,3,4,4,4-pentadeuterio-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid
CID 163322451
(2R)-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoic acid
CID 92953781
2-[4-(3-oxo-1H-isoindol-2-yl)phenoxy]propanoic acid
CID 71339265
2-(4-methylphenyl)-3H-isoindol-1-one
CID 2836108
N-(benzenesulfonyl)-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanamide
CID 24757472
N-[[4-(3-oxo-1H-isoindol-2-yl)phenyl]methyl]acetamide
CID 56624959
2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]isoindole-1,3-dione
CID 168517450
2-[4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)phenyl]butanoic acid
CID 51057193
2-[2-(4-ethylphenyl)-4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid
CID 70940954
ethyl (E)-3-[4-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enoate
CID 67044953

Frequently Asked Questions

What is the IUPAC name of nitric acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid?
The IUPAC name of nitric acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid (CID 56652366) is nitric acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid.
What is the SMILES notation for nitric acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid?
The canonical SMILES for nitric acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid is CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1.O=[N+]([O-])O.
What is the InChIKey of nitric acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid?
The InChIKey is SCTHSEWQFNYSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3.HNO3/c1-2-15(18(21)22)12-7-9-14(10-8-12)19-11-13-5-3-4-6-16(13)17(19)20;2-1(3)4/h3-10,15H,2,11H2,1H3,(H,21,22);(H,2,3,4).
What are the key properties of nitric acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid?
nitric acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid has a molecular weight of 358.35 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nitric acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid is sourced from PubChem (CID 56652366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).