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

C18H12Cl2N2O5 — CID 102151423

IUPAC(2S,3R)-3-(3,4-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-nitrobutanal
SMILESO=C[C@H]([C@@H](C[N+](=O)[O-])c1ccc(Cl)c(Cl)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H12Cl2N2O5/c19-14-6-5-10(7-15(14)20)13(8-21(26)27)16(9-23)22-17(24)11-3-1-2-4-12(11)18(22)25/h1-7,9,13,16H,8H2/t13-,16+/m0/s1
InChIKeyDPQCOVQPODVRPE-XJKSGUPXSA-N
MW407.21 g/mol
LogP3.22
Rot. Bonds6

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

(2S,3R)-3-(3,4-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-nitrobutanal (PubChem CID 102151423) has the molecular formula C18H12Cl2N2O5 and a molecular weight of 407.21 g/mol. Its IUPAC name is (2S,3R)-3-(3,4-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-nitrobutanal.

Molecular Properties

Compound Name(2S,3R)-3-(3,4-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-nitrobutanal
PubChem CID102151423
Molecular FormulaC18H12Cl2N2O5
Molecular Weight407.21 g/mol
Exact Mass406.01
IUPAC Name(2S,3R)-3-(3,4-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-nitrobutanal
SMILESO=C[C@H]([C@@H](C[N+](=O)[O-])c1ccc(Cl)c(Cl)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H12Cl2N2O5/c19-14-6-5-10(7-15(14)20)13(8-21(26)27)16(9-23)22-17(24)11-3-1-2-4-12(11)18(22)25/h1-7,9,13,16H,8H2/t13-,16+/m0/s1
InChIKeyDPQCOVQPODVRPE-XJKSGUPXSA-N
XLogP3.22
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.21
LogP ≤ 53.22
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,3S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)-4-nitrobutanal
CID 102151418
(2S,3S)-3-(2,4-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-nitrobutanal
CID 102151428
(2S,3S)-2-(2-chlorophenyl)-3-(4-fluorophenyl)-4-nitrobutanal
CID 124677145
(2S,3S)-4-butyl-2-(1,3-dioxoisoindol-2-yl)-3-hydroxyoctanal
CID 101356122
2-[(2R,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]isoindole-1,3-dione
CID 11493836
(3R)-3-(3,4-dichlorophenyl)-3-[(1S)-2-methyl-3-oxo-1H-isoindol-1-yl]propanal
CID 57172029
3-(3,4-dichlorophenyl)-2-methylbutanal
CID 123198585
(2R,3S)-3-(1,3-benzodioxol-5-yl)-2-methyl-4-nitrobutanal
CID 125475611
2-[(4-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione
CID 18621850
2-(2-chloro-5-nitrophenyl)isoindole-1,3-dione
CID 677455
2-(3-hydroxy-4-nitrobutyl)isoindole-1,3-dione
CID 2946072
2-[(3S)-3-hydroxy-4-nitrobutyl]isoindole-1,3-dione
CID 899214

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(3,4-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-nitrobutanal?
The IUPAC name of (2S,3R)-3-(3,4-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-nitrobutanal (CID 102151423) is (2S,3R)-3-(3,4-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-nitrobutanal.
What is the SMILES notation for (2S,3R)-3-(3,4-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-nitrobutanal?
The canonical SMILES for (2S,3R)-3-(3,4-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-nitrobutanal is O=C[C@H]([C@@H](C[N+](=O)[O-])c1ccc(Cl)c(Cl)c1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S,3R)-3-(3,4-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-nitrobutanal?
The InChIKey is DPQCOVQPODVRPE-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H12Cl2N2O5/c19-14-6-5-10(7-15(14)20)13(8-21(26)27)16(9-23)22-17(24)11-3-1-2-4-12(11)18(22)25/h1-7,9,13,16H,8H2/t13-,16+/m0/s1.
What are the key properties of (2S,3R)-3-(3,4-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-nitrobutanal?
(2S,3R)-3-(3,4-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-nitrobutanal has a molecular weight of 407.21 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(3,4-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-nitrobutanal is sourced from PubChem (CID 102151423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).