2-(4-chloro-2-cyanophenyl)-3-[2-(4-chloro-2-cyanophenyl)-3-cyano-4-nitrophenoxy]-6-nitrobenzonitrile

C28H10Cl2N6O5 — CID 88832821

IUPAC2-(4-chloro-2-cyanophenyl)-3-[2-(4-chloro-2-cyanophenyl)-3-cyano-4-nitrophenoxy]-6-nitrobenzonitrile
SMILESN#Cc1cc(Cl)ccc1-c1c(Oc2ccc([N+](=O)[O-])c(C#N)c2-c2ccc(Cl)cc2C#N)ccc([N+](=O)[O-])c1C#N
InChIInChI=1S/C28H10Cl2N6O5/c29-17-1-3-19(15(9-17)11-31)27-21(13-33)23(35(37)38)5-7-25(27)41-26-8-6-24(36(39)40)22(14-34)28(26)20-4-2-18(30)10-16(20)12-32/h1-10H
InChIKeyALSZSMUTOXHTDQ-UHFFFAOYSA-N
MW581.33 g/mol
LogP7.42
Rot. Bonds6

About 2-(4-chloro-2-cyanophenyl)-3-[2-(4-chloro-2-cyanophenyl)-3-cyano-4-nitrophenoxy]-6-nitrobenzonitrile

2-(4-chloro-2-cyanophenyl)-3-[2-(4-chloro-2-cyanophenyl)-3-cyano-4-nitrophenoxy]-6-nitrobenzonitrile (PubChem CID 88832821) has the molecular formula C28H10Cl2N6O5 and a molecular weight of 581.33 g/mol. Its IUPAC name is 2-(4-chloro-2-cyanophenyl)-3-[2-(4-chloro-2-cyanophenyl)-3-cyano-4-nitrophenoxy]-6-nitrobenzonitrile.

Molecular Properties

Compound Name2-(4-chloro-2-cyanophenyl)-3-[2-(4-chloro-2-cyanophenyl)-3-cyano-4-nitrophenoxy]-6-nitrobenzonitrile
PubChem CID88832821
Molecular FormulaC28H10Cl2N6O5
Molecular Weight581.33 g/mol
Exact Mass580.01
IUPAC Name2-(4-chloro-2-cyanophenyl)-3-[2-(4-chloro-2-cyanophenyl)-3-cyano-4-nitrophenoxy]-6-nitrobenzonitrile
SMILESN#Cc1cc(Cl)ccc1-c1c(Oc2ccc([N+](=O)[O-])c(C#N)c2-c2ccc(Cl)cc2C#N)ccc([N+](=O)[O-])c1C#N
InChIInChI=1S/C28H10Cl2N6O5/c29-17-1-3-19(15(9-17)11-31)27-21(13-33)23(35(37)38)5-7-25(27)41-26-8-6-24(36(39)40)22(14-34)28(26)20-4-2-18(30)10-16(20)12-32/h1-10H
InChIKeyALSZSMUTOXHTDQ-UHFFFAOYSA-N
XLogP7.42
TPSA190.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.33
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(5-chloro-2-nitrophenoxy)benzonitrile
CID 114891050
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
2-bromo-6-(4-chloro-2-nitrophenoxy)benzonitrile
CID 114881564
2-[4-chloro-2-(2-cyano-4-nitrophenoxy)phenoxy]-5-nitrobenzonitrile
CID 74762646
4-chloro-2-(3-chloro-4-nitrophenoxy)benzonitrile
CID 63093764
3-(5-chloro-2-nitrophenoxy)pyridine-4-carbonitrile
CID 114287950
4-(4-chloro-2-nitrophenoxy)-3-fluorobenzonitrile
CID 43657467
5-chloro-2-(2-methoxy-5-nitrophenoxy)benzonitrile
CID 62493404
2-(2-bromo-5-nitrophenoxy)-5-chlorobenzonitrile
CID 103010062
4-(4-chloro-2-nitrophenoxy)-2-methylbenzonitrile
CID 81281543
1-chloro-2,3-bis(2,4-dichlorophenoxy)-4-nitrobenzene
CID 12569011
4-(5-chloro-2-nitrophenoxy)-3,5-difluorobenzonitrile
CID 81287464

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-cyanophenyl)-3-[2-(4-chloro-2-cyanophenyl)-3-cyano-4-nitrophenoxy]-6-nitrobenzonitrile?
The IUPAC name of 2-(4-chloro-2-cyanophenyl)-3-[2-(4-chloro-2-cyanophenyl)-3-cyano-4-nitrophenoxy]-6-nitrobenzonitrile (CID 88832821) is 2-(4-chloro-2-cyanophenyl)-3-[2-(4-chloro-2-cyanophenyl)-3-cyano-4-nitrophenoxy]-6-nitrobenzonitrile.
What is the SMILES notation for 2-(4-chloro-2-cyanophenyl)-3-[2-(4-chloro-2-cyanophenyl)-3-cyano-4-nitrophenoxy]-6-nitrobenzonitrile?
The canonical SMILES for 2-(4-chloro-2-cyanophenyl)-3-[2-(4-chloro-2-cyanophenyl)-3-cyano-4-nitrophenoxy]-6-nitrobenzonitrile is N#Cc1cc(Cl)ccc1-c1c(Oc2ccc([N+](=O)[O-])c(C#N)c2-c2ccc(Cl)cc2C#N)ccc([N+](=O)[O-])c1C#N.
What is the InChIKey of 2-(4-chloro-2-cyanophenyl)-3-[2-(4-chloro-2-cyanophenyl)-3-cyano-4-nitrophenoxy]-6-nitrobenzonitrile?
The InChIKey is ALSZSMUTOXHTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H10Cl2N6O5/c29-17-1-3-19(15(9-17)11-31)27-21(13-33)23(35(37)38)5-7-25(27)41-26-8-6-24(36(39)40)22(14-34)28(26)20-4-2-18(30)10-16(20)12-32/h1-10H.
What are the key properties of 2-(4-chloro-2-cyanophenyl)-3-[2-(4-chloro-2-cyanophenyl)-3-cyano-4-nitrophenoxy]-6-nitrobenzonitrile?
2-(4-chloro-2-cyanophenyl)-3-[2-(4-chloro-2-cyanophenyl)-3-cyano-4-nitrophenoxy]-6-nitrobenzonitrile has a molecular weight of 581.33 g/mol, XLogP of 7.42, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-cyanophenyl)-3-[2-(4-chloro-2-cyanophenyl)-3-cyano-4-nitrophenoxy]-6-nitrobenzonitrile is sourced from PubChem (CID 88832821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).