(2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid

C13H12N2O6 — CID 747102

IUPAC(2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
SMILESCC(C)[C@H](C(=O)O)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C13H12N2O6/c1-6(2)10(13(18)19)14-11(16)7-4-3-5-8(15(20)21)9(7)12(14)17/h3-6,10H,1-2H3,(H,18,19)/t10-/m1/s1
InChIKeyWYZPKTOYRYTTRJ-SNVBAGLBSA-N
MW292.25 g/mol
LogP1.30
Rot. Bonds4

About (2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid

(2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid (PubChem CID 747102) has the molecular formula C13H12N2O6 and a molecular weight of 292.25 g/mol. Its IUPAC name is (2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
PubChem CID747102
Molecular FormulaC13H12N2O6
Molecular Weight292.25 g/mol
Exact Mass292.07
IUPAC Name(2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
SMILESCC(C)[C@H](C(=O)O)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C13H12N2O6/c1-6(2)10(13(18)19)14-11(16)7-4-3-5-8(15(20)21)9(7)12(14)17/h3-6,10H,1-2H3,(H,18,19)/t10-/m1/s1
InChIKeyWYZPKTOYRYTTRJ-SNVBAGLBSA-N
XLogP1.30
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 51.30
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

phenacyl 3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate
CID 2883052
[2-(4-fluorophenyl)-2-oxoethyl] (2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate
CID 2292752
(2R)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
CID 763401
N-ethyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 130431914
(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 2059635
(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 6939472
N-(2-methyl-3-nitrophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55363265
lithium 2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 24940974
N-(4-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 2915004
N-(2,3-dimethylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55333968
2-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione
CID 55339490
(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylhexanamide
CID 40548160

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid?
The IUPAC name of (2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid (CID 747102) is (2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid is CC(C)[C@H](C(=O)O)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of (2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid?
The InChIKey is WYZPKTOYRYTTRJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H12N2O6/c1-6(2)10(13(18)19)14-11(16)7-4-3-5-8(15(20)21)9(7)12(14)17/h3-6,10H,1-2H3,(H,18,19)/t10-/m1/s1.
What are the key properties of (2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid?
(2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid has a molecular weight of 292.25 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid is sourced from PubChem (CID 747102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).