(2S)-3,3-dimethyl-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid

C18H16N2O6 — CID 139247299

IUPAC(2S)-3,3-dimethyl-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid
SMILESCC(C)(C)[C@@H](C(=O)O)N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O
InChIInChI=1S/C18H16N2O6/c1-18(2,3)14(17(23)24)19-15(21)11-6-4-5-9-7-10(20(25)26)8-12(13(9)11)16(19)22/h4-8,14H,1-3H3,(H,23,24)/t14-/m1/s1
InChIKeyVVDNRCCTZQVXRP-CQSZACIVSA-N
MW356.33 g/mol
LogP2.84
Rot. Bonds3

About (2S)-3,3-dimethyl-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid

(2S)-3,3-dimethyl-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid (PubChem CID 139247299) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid
PubChem CID139247299
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Name(2S)-3,3-dimethyl-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid
SMILESCC(C)(C)[C@@H](C(=O)O)N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O
InChIInChI=1S/C18H16N2O6/c1-18(2,3)14(17(23)24)19-15(21)11-6-4-5-9-7-10(20(25)26)8-12(13(9)11)16(19)22/h4-8,14H,1-3H3,(H,23,24)/t14-/m1/s1
InChIKeyVVDNRCCTZQVXRP-CQSZACIVSA-N
XLogP2.84
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

2-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid
CID 3604979
(2S)-2-(1,3-dioxobenzo[f]isoindol-2-yl)-3,3-dimethylbutanoic acid
CID 11981974
5-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 871569
tetrakis((2R)-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-3,3-dimethylbutanoate);bis(rhodium(2+))
CID 172907659
5-nitro-2-[6-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-pyridinyl]benzo[de]isoquinoline-1,3-dione
CID 100820812
2-[2-(dimethylamino)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione;hydrochloride
CID 12680929
4-hydroxy-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid
CID 71234740
2-[1-[2-(2-aminopropylamino)ethylamino]propan-2-yl]-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 54487445
(2S)-2,4-bis[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]butanoic acid
CID 71620049
(2,3,4,5,6-pentafluorophenyl) 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetate
CID 58979922
5-nitro-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione
CID 762418
2-[2-(2-hydroxyethoxy)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 59769109

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid (CID 139247299) is (2S)-3,3-dimethyl-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid is CC(C)(C)[C@@H](C(=O)O)N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O.
What is the InChIKey of (2S)-3,3-dimethyl-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid?
The InChIKey is VVDNRCCTZQVXRP-CQSZACIVSA-N. The full InChI is InChI=1S/C18H16N2O6/c1-18(2,3)14(17(23)24)19-15(21)11-6-4-5-9-7-10(20(25)26)8-12(13(9)11)16(19)22/h4-8,14H,1-3H3,(H,23,24)/t14-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid?
(2S)-3,3-dimethyl-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid has a molecular weight of 356.33 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid is sourced from PubChem (CID 139247299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).