(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)-4-nitrobutanal

C19H16N2O5 — CID 102151418

IUPAC(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)-4-nitrobutanal
SMILESCc1ccc([C@@H](C[N+](=O)[O-])[C@@H](C=O)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C19H16N2O5/c1-12-6-8-13(9-7-12)16(10-20(25)26)17(11-22)21-18(23)14-4-2-3-5-15(14)19(21)24/h2-9,11,16-17H,10H2,1H3/t16-,17-/m1/s1
InChIKeyADDDQIRVPXMTJL-IAGOWNOFSA-N
MW352.35 g/mol
LogP2.22
Rot. Bonds6

About (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)-4-nitrobutanal

(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)-4-nitrobutanal (PubChem CID 102151418) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)-4-nitrobutanal.

Molecular Properties

Compound Name(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)-4-nitrobutanal
PubChem CID102151418
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)-4-nitrobutanal
SMILESCc1ccc([C@@H](C[N+](=O)[O-])[C@@H](C=O)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C19H16N2O5/c1-12-6-8-13(9-7-12)16(10-20(25)26)17(11-22)21-18(23)14-4-2-3-5-15(14)19(21)24/h2-9,11,16-17H,10H2,1H3/t16-,17-/m1/s1
InChIKeyADDDQIRVPXMTJL-IAGOWNOFSA-N
XLogP2.22
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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,3R)-3-(3,4-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-nitrobutanal
CID 102151423
(2S,3S)-3-(2,4-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-nitrobutanal
CID 102151428
1-(1,3-dinitrobutan-2-yl)-4-methylbenzene
CID 102516673
2-[1-(4-methylphenyl)-2-nitroethyl]propanedioic acid
CID 155434502
(1E,6E)-4-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione
CID 53349025
(2S,3S)-4-butyl-2-(1,3-dioxoisoindol-2-yl)-3-hydroxyoctanal
CID 101356122
(2R,3R)-3-(4-methoxyphenyl)-2-methyl-4-nitrobutanal
CID 102161157
1-(4-methylphenyl)-2-nitroethanol
CID 11480820
(2S,3R)-2-methyl-4-nitro-3-[4-(trifluoromethyl)phenyl]butanal
CID 101476861
(2S)-2-[(1R)-2-nitro-1-phenylethyl]pentanal;sulfane
CID 160688815
1-[1-[(Z)-but-2-enoxy]-2-nitroethyl]-4-methylbenzene
CID 100938983
(2R,3S)-2-methyl-4-nitro-3-phenylbutanal;yttrium
CID 134950576

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)-4-nitrobutanal?
The IUPAC name of (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)-4-nitrobutanal (CID 102151418) is (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)-4-nitrobutanal.
What is the SMILES notation for (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)-4-nitrobutanal?
The canonical SMILES for (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)-4-nitrobutanal is Cc1ccc([C@@H](C[N+](=O)[O-])[C@@H](C=O)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)-4-nitrobutanal?
The InChIKey is ADDDQIRVPXMTJL-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-12-6-8-13(9-7-12)16(10-20(25)26)17(11-22)21-18(23)14-4-2-3-5-15(14)19(21)24/h2-9,11,16-17H,10H2,1H3/t16-,17-/m1/s1.
What are the key properties of (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)-4-nitrobutanal?
(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)-4-nitrobutanal has a molecular weight of 352.35 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)-4-nitrobutanal is sourced from PubChem (CID 102151418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).