4-[(1S,2R)-1,2-dichloro-2-[3-[(1R,2R)-1,2-dichloro-2-(4-cyano-2-nitrophenyl)ethyl]phenyl]ethyl]-3-nitrobenzonitrile

C24H14Cl4N4O4 — CID 100805637

IUPAC4-[(1S,2R)-1,2-dichloro-2-[3-[(1R,2R)-1,2-dichloro-2-(4-cyano-2-nitrophenyl)ethyl]phenyl]ethyl]-3-nitrobenzonitrile
SMILESN#Cc1ccc([C@@H](Cl)[C@H](Cl)c2cccc([C@@H](Cl)[C@@H](Cl)c3ccc(C#N)cc3[N+](=O)[O-])c2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H14Cl4N4O4/c25-21(23(27)17-6-4-13(11-29)8-19(17)31(33)34)15-2-1-3-16(10-15)22(26)24(28)18-7-5-14(12-30)9-20(18)32(35)36/h1-10,21-24H/t21-,22-,23-,24+/m1/s1
InChIKeyTYWNYRTWAKWVCN-YCAMKHIRSA-N
MW564.21 g/mol
LogP7.77
Rot. Bonds8

About 4-[(1S,2R)-1,2-dichloro-2-[3-[(1R,2R)-1,2-dichloro-2-(4-cyano-2-nitrophenyl)ethyl]phenyl]ethyl]-3-nitrobenzonitrile

4-[(1S,2R)-1,2-dichloro-2-[3-[(1R,2R)-1,2-dichloro-2-(4-cyano-2-nitrophenyl)ethyl]phenyl]ethyl]-3-nitrobenzonitrile (PubChem CID 100805637) has the molecular formula C24H14Cl4N4O4 and a molecular weight of 564.21 g/mol. Its IUPAC name is 4-[(1S,2R)-1,2-dichloro-2-[3-[(1R,2R)-1,2-dichloro-2-(4-cyano-2-nitrophenyl)ethyl]phenyl]ethyl]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(1S,2R)-1,2-dichloro-2-[3-[(1R,2R)-1,2-dichloro-2-(4-cyano-2-nitrophenyl)ethyl]phenyl]ethyl]-3-nitrobenzonitrile
PubChem CID100805637
Molecular FormulaC24H14Cl4N4O4
Molecular Weight564.21 g/mol
Exact Mass561.98
IUPAC Name4-[(1S,2R)-1,2-dichloro-2-[3-[(1R,2R)-1,2-dichloro-2-(4-cyano-2-nitrophenyl)ethyl]phenyl]ethyl]-3-nitrobenzonitrile
SMILESN#Cc1ccc([C@@H](Cl)[C@H](Cl)c2cccc([C@@H](Cl)[C@@H](Cl)c3ccc(C#N)cc3[N+](=O)[O-])c2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H14Cl4N4O4/c25-21(23(27)17-6-4-13(11-29)8-19(17)31(33)34)15-2-1-3-16(10-15)22(26)24(28)18-7-5-14(12-30)9-20(18)32(35)36/h1-10,21-24H/t21-,22-,23-,24+/m1/s1
InChIKeyTYWNYRTWAKWVCN-YCAMKHIRSA-N
XLogP7.77
TPSA133.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.21
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(1S,2R)-1,2-dichloro-2-[3-[(1R,2R)-1,2-dichloro-2-(4-cyano-2-nitrophenyl)ethyl]phenyl]ethyl]-3-nitrobenzonitrile with MolForge

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Related Compounds

4-(dichloromethyl)-3-nitrobenzonitrile
CID 14468232
4-(difluoromethyl)-3-nitrobenzonitrile
CID 96536478
1-[(1S,2R)-1,2-dichloro-2-[4-[(1R,2S)-1,2-dichloro-2-(2,4-dinitrophenyl)ethyl]phenyl]ethyl]-2,4-dinitrobenzene
CID 99844691
3-nitro-4-(1-oxopropan-2-yl)benzonitrile
CID 134639457
4-chloro-3-nitrobenzonitrile;ethane
CID 143546279
3-amino-4-nitrobenzonitrile
CID 11491982
4-amino-3-nitrobenzonitrile
CID 595901
4-(4-bromo-2,5-dioxopyrrolidin-3-yl)-3-nitrobenzonitrile
CID 106695323
1-[(1S,2S)-1,2-dichloro-2-phenylethyl]-2,4-dinitro-5-[(E)-2-phenylethenyl]benzene
CID 7158817
4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzonitrile
CID 171881893
sodium 3-nitro-4-sulfanylbenzonitrile
CID 23676650
4-cyano-2-nitrobenzenesulfinic acid
CID 165449916

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-1,2-dichloro-2-[3-[(1R,2R)-1,2-dichloro-2-(4-cyano-2-nitrophenyl)ethyl]phenyl]ethyl]-3-nitrobenzonitrile?
The IUPAC name of 4-[(1S,2R)-1,2-dichloro-2-[3-[(1R,2R)-1,2-dichloro-2-(4-cyano-2-nitrophenyl)ethyl]phenyl]ethyl]-3-nitrobenzonitrile (CID 100805637) is 4-[(1S,2R)-1,2-dichloro-2-[3-[(1R,2R)-1,2-dichloro-2-(4-cyano-2-nitrophenyl)ethyl]phenyl]ethyl]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(1S,2R)-1,2-dichloro-2-[3-[(1R,2R)-1,2-dichloro-2-(4-cyano-2-nitrophenyl)ethyl]phenyl]ethyl]-3-nitrobenzonitrile?
The canonical SMILES for 4-[(1S,2R)-1,2-dichloro-2-[3-[(1R,2R)-1,2-dichloro-2-(4-cyano-2-nitrophenyl)ethyl]phenyl]ethyl]-3-nitrobenzonitrile is N#Cc1ccc([C@@H](Cl)[C@H](Cl)c2cccc([C@@H](Cl)[C@@H](Cl)c3ccc(C#N)cc3[N+](=O)[O-])c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(1S,2R)-1,2-dichloro-2-[3-[(1R,2R)-1,2-dichloro-2-(4-cyano-2-nitrophenyl)ethyl]phenyl]ethyl]-3-nitrobenzonitrile?
The InChIKey is TYWNYRTWAKWVCN-YCAMKHIRSA-N. The full InChI is InChI=1S/C24H14Cl4N4O4/c25-21(23(27)17-6-4-13(11-29)8-19(17)31(33)34)15-2-1-3-16(10-15)22(26)24(28)18-7-5-14(12-30)9-20(18)32(35)36/h1-10,21-24H/t21-,22-,23-,24+/m1/s1.
What are the key properties of 4-[(1S,2R)-1,2-dichloro-2-[3-[(1R,2R)-1,2-dichloro-2-(4-cyano-2-nitrophenyl)ethyl]phenyl]ethyl]-3-nitrobenzonitrile?
4-[(1S,2R)-1,2-dichloro-2-[3-[(1R,2R)-1,2-dichloro-2-(4-cyano-2-nitrophenyl)ethyl]phenyl]ethyl]-3-nitrobenzonitrile has a molecular weight of 564.21 g/mol, XLogP of 7.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-1,2-dichloro-2-[3-[(1R,2R)-1,2-dichloro-2-(4-cyano-2-nitrophenyl)ethyl]phenyl]ethyl]-3-nitrobenzonitrile is sourced from PubChem (CID 100805637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).