(Z)-3-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile

C21H11ClN4O7 — CID 126097214

IUPAC(Z)-3-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(Cl)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H11ClN4O7/c22-16-3-7-20(33-21-8-6-18(25(29)30)11-19(21)26(31)32)14(10-16)9-15(12-23)13-1-4-17(5-2-13)24(27)28/h1-11H/b15-9+
InChIKeyQSMSNIDMXPJTHP-OQLLNIDSSA-N
MW466.79 g/mol
LogP5.92
Rot. Bonds7

About (Z)-3-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile

(Z)-3-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 126097214) has the molecular formula C21H11ClN4O7 and a molecular weight of 466.79 g/mol. Its IUPAC name is (Z)-3-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
PubChem CID126097214
Molecular FormulaC21H11ClN4O7
Molecular Weight466.79 g/mol
Exact Mass466.03
IUPAC Name(Z)-3-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(Cl)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H11ClN4O7/c22-16-3-7-20(33-21-8-6-18(25(29)30)11-19(21)26(31)32)14(10-16)9-15(12-23)13-1-4-17(5-2-13)24(27)28/h1-11H/b15-9+
InChIKeyQSMSNIDMXPJTHP-OQLLNIDSSA-N
XLogP5.92
TPSA162.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.79
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]-2-phenylprop-2-enenitrile
CID 126091848
2-[4-chloro-2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid
CID 126047103
(Z)-3-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126099083
3-[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 4516861
(E)-3-(2,4-dimethoxy-5-nitrophenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126216435
(E)-3-(3,5-dichloro-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 22302559
(E)-3-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126097548
(Z)-2-(4-chlorophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile
CID 912022
1-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine
CID 126218432
(E)-3-[5-bromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126090203
4-[(E)-1-cyano-2-(2-methoxy-5-nitrophenyl)ethenyl]benzoate
CID 7366998
(Z)-3-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-phenylprop-2-enenitrile
CID 126097917

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile (CID 126097214) is (Z)-3-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile is N#C/C(=C\c1cc(Cl)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (Z)-3-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is QSMSNIDMXPJTHP-OQLLNIDSSA-N. The full InChI is InChI=1S/C21H11ClN4O7/c22-16-3-7-20(33-21-8-6-18(25(29)30)11-19(21)26(31)32)14(10-16)9-15(12-23)13-1-4-17(5-2-13)24(27)28/h1-11H/b15-9+.
What are the key properties of (Z)-3-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
(Z)-3-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 466.79 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 126097214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).