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

C18H12Cl2N2O5 — CID 102151428

IUPAC(2S,3S)-3-(2,4-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-nitrobutanal
SMILESO=C[C@H]([C@H](C[N+](=O)[O-])c1ccc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H12Cl2N2O5/c19-10-5-6-11(15(20)7-10)14(8-21(26)27)16(9-23)22-17(24)12-3-1-2-4-13(12)18(22)25/h1-7,9,14,16H,8H2/t14-,16-/m1/s1
InChIKeyVKBSWVRDDCFTSJ-GDBMZVCRSA-N
MW407.21 g/mol
LogP3.22
Rot. Bonds6

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

(2S,3S)-3-(2,4-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-nitrobutanal (PubChem CID 102151428) has the molecular formula C18H12Cl2N2O5 and a molecular weight of 407.21 g/mol. Its IUPAC name is (2S,3S)-3-(2,4-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-nitrobutanal.

Molecular Properties

Compound Name(2S,3S)-3-(2,4-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-nitrobutanal
PubChem CID102151428
Molecular FormulaC18H12Cl2N2O5
Molecular Weight407.21 g/mol
Exact Mass406.01
IUPAC Name(2S,3S)-3-(2,4-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-nitrobutanal
SMILESO=C[C@H]([C@H](C[N+](=O)[O-])c1ccc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H12Cl2N2O5/c19-10-5-6-11(15(20)7-10)14(8-21(26)27)16(9-23)22-17(24)12-3-1-2-4-13(12)18(22)25/h1-7,9,14,16H,8H2/t14-,16-/m1/s1
InChIKeyVKBSWVRDDCFTSJ-GDBMZVCRSA-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'}

Analyze (2S,3S)-3-(2,4-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-nitrobutanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(2,4-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-nitrobutanal?
The IUPAC name of (2S,3S)-3-(2,4-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-nitrobutanal (CID 102151428) is (2S,3S)-3-(2,4-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-nitrobutanal.
What is the SMILES notation for (2S,3S)-3-(2,4-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-nitrobutanal?
The canonical SMILES for (2S,3S)-3-(2,4-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-nitrobutanal is O=C[C@H]([C@H](C[N+](=O)[O-])c1ccc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S,3S)-3-(2,4-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-nitrobutanal?
The InChIKey is VKBSWVRDDCFTSJ-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H12Cl2N2O5/c19-10-5-6-11(15(20)7-10)14(8-21(26)27)16(9-23)22-17(24)12-3-1-2-4-13(12)18(22)25/h1-7,9,14,16H,8H2/t14-,16-/m1/s1.
What are the key properties of (2S,3S)-3-(2,4-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-nitrobutanal?
(2S,3S)-3-(2,4-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,3S)-3-(2,4-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-nitrobutanal is sourced from PubChem (CID 102151428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).