(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate

C14H13N2O6- — CID 2059635

IUPAC(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate
SMILESCCCC[C@@H](C(=O)[O-])N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C14H14N2O6/c1-2-3-6-10(14(19)20)15-12(17)8-5-4-7-9(16(21)22)11(8)13(15)18/h4-5,7,10H,2-3,6H2,1H3,(H,19,20)/p-1/t10-/m0/s1
InChIKeyOKWNWDANXPWWHI-JTQLQIEISA-M
MW305.27 g/mol
LogP0.50
Rot. Bonds6

About (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate

(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate (PubChem CID 2059635) has the molecular formula C14H13N2O6- and a molecular weight of 305.27 g/mol. Its IUPAC name is (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate.

Molecular Properties

Compound Name(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate
PubChem CID2059635
Molecular FormulaC14H13N2O6-
Molecular Weight305.27 g/mol
Exact Mass305.08
IUPAC Name(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate
SMILESCCCC[C@@H](C(=O)[O-])N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C14H14N2O6/c1-2-3-6-10(14(19)20)15-12(17)8-5-4-7-9(16(21)22)11(8)13(15)18/h4-5,7,10H,2-3,6H2,1H3,(H,19,20)/p-1/t10-/m0/s1
InChIKeyOKWNWDANXPWWHI-JTQLQIEISA-M
XLogP0.50
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylhexanamide
CID 40548160
(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 6939472
lithium 2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 24940974
(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
(2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 747102
N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704808
N-(2-ethylhexyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 19170067
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
N-[(2R)-5-methylhexan-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 8882023
[2-(2-chlorophenyl)-2-oxoethyl] (2R)-4-methylsulfonyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate
CID 126187422
N-(2-methyl-3-nitrophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55363265

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate?
The IUPAC name of (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate (CID 2059635) is (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate.
What is the SMILES notation for (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate?
The canonical SMILES for (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate is CCCC[C@@H](C(=O)[O-])N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate?
The InChIKey is OKWNWDANXPWWHI-JTQLQIEISA-M. The full InChI is InChI=1S/C14H14N2O6/c1-2-3-6-10(14(19)20)15-12(17)8-5-4-7-9(16(21)22)11(8)13(15)18/h4-5,7,10H,2-3,6H2,1H3,(H,19,20)/p-1/t10-/m0/s1.
What are the key properties of (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate?
(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate has a molecular weight of 305.27 g/mol, XLogP of 0.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate is sourced from PubChem (CID 2059635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).