2-(1,3-dioxoisoindol-2-yl)-2-(3-nitrophenyl)acetic acid

C16H10N2O6 — CID 154154431

IUPAC2-(1,3-dioxoisoindol-2-yl)-2-(3-nitrophenyl)acetic acid
SMILESO=C(O)C(c1cccc([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H10N2O6/c19-14-11-6-1-2-7-12(11)15(20)17(14)13(16(21)22)9-4-3-5-10(8-9)18(23)24/h1-8,13H,(H,21,22)
InChIKeyICZGFBYDPWORRQ-UHFFFAOYSA-N
MW326.26 g/mol
LogP2.02
Rot. Bonds4

About 2-(1,3-dioxoisoindol-2-yl)-2-(3-nitrophenyl)acetic acid

2-(1,3-dioxoisoindol-2-yl)-2-(3-nitrophenyl)acetic acid (PubChem CID 154154431) has the molecular formula C16H10N2O6 and a molecular weight of 326.26 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-2-(3-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-2-(3-nitrophenyl)acetic acid
PubChem CID154154431
Molecular FormulaC16H10N2O6
Molecular Weight326.26 g/mol
Exact Mass326.05
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-2-(3-nitrophenyl)acetic acid
SMILESO=C(O)C(c1cccc([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H10N2O6/c19-14-11-6-1-2-7-12(11)15(20)17(14)13(16(21)22)9-4-3-5-10(8-9)18(23)24/h1-8,13H,(H,21,22)
InChIKeyICZGFBYDPWORRQ-UHFFFAOYSA-N
XLogP2.02
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 52.02
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-(3-nitrophenyl)-2-piperidin-1-ylacetic acid
CID 84747846
2-benzhydryl-5-nitroisoindole-1,3-dione
CID 67652048
1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-(3-nitrophenyl)urea
CID 50740594
(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760
(2S)-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetate
CID 6948636
(2S)-2-[(2,2-diphenylacetyl)amino]-2-(3-nitrophenyl)acetic acid
CID 67571498
N-benzhydryl-2-(3-nitrophenyl)-2-pyrrolidin-1-ylacetamide
CID 45146535
(2S,3R)-2,3-dibromo-3-(3-nitrophenyl)propanoic acid
CID 12022658
(2R,3S)-2,3-dibromo-3-(3-nitrophenyl)propanoic acid
CID 11175622
(2R)-2-[bis(carboxymethyl)amino]-2-(3-nitrophenyl)acetic acid
CID 122370473
(2R)-N-benzhydryl-2-morpholin-4-yl-2-(3-nitrophenyl)acetamide
CID 27877890
methyl 2-[(S)-(1,3-dioxoisoindol-2-yl)-(4-nitrophenyl)methyl]prop-2-enoate
CID 132541324

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-2-(3-nitrophenyl)acetic acid?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-2-(3-nitrophenyl)acetic acid (CID 154154431) is 2-(1,3-dioxoisoindol-2-yl)-2-(3-nitrophenyl)acetic acid.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-2-(3-nitrophenyl)acetic acid?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-2-(3-nitrophenyl)acetic acid is O=C(O)C(c1cccc([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-2-(3-nitrophenyl)acetic acid?
The InChIKey is ICZGFBYDPWORRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O6/c19-14-11-6-1-2-7-12(11)15(20)17(14)13(16(21)22)9-4-3-5-10(8-9)18(23)24/h1-8,13H,(H,21,22).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-2-(3-nitrophenyl)acetic acid?
2-(1,3-dioxoisoindol-2-yl)-2-(3-nitrophenyl)acetic acid has a molecular weight of 326.26 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-2-(3-nitrophenyl)acetic acid is sourced from PubChem (CID 154154431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).