(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)-2-(4-nitrophenyl)prop-2-enenitrile

C16H9N3O6 — CID 2247731

IUPAC(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)-2-(4-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H9N3O6/c17-8-12(10-1-3-13(4-2-10)18(20)21)5-11-6-15-16(25-9-24-15)7-14(11)19(22)23/h1-7H,9H2/b12-5+
InChIKeyAKUZJBQEUPEONU-LFYBBSHMSA-N
MW339.26 g/mol
LogP3.30
Rot. Bonds4

About (Z)-3-(6-nitro-1,3-benzodioxol-5-yl)-2-(4-nitrophenyl)prop-2-enenitrile

(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 2247731) has the molecular formula C16H9N3O6 and a molecular weight of 339.26 g/mol. Its IUPAC name is (Z)-3-(6-nitro-1,3-benzodioxol-5-yl)-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)-2-(4-nitrophenyl)prop-2-enenitrile
PubChem CID2247731
Molecular FormulaC16H9N3O6
Molecular Weight339.26 g/mol
Exact Mass339.05
IUPAC Name(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)-2-(4-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H9N3O6/c17-8-12(10-1-3-13(4-2-10)18(20)21)5-11-6-15-16(25-9-24-15)7-14(11)19(22)23/h1-7H,9H2/b12-5+
InChIKeyAKUZJBQEUPEONU-LFYBBSHMSA-N
XLogP3.30
TPSA128.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 977708
3-(6-bromo-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964031
3-(6-methoxy-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4223577
(E)-2-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 126366430
4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoate
CID 7030088
(Z)-3-(4-hydroxy-2-nitrophenyl)-2-(4-hydroxyphenyl)prop-2-enenitrile
CID 25027688
(E)-3-(2,4-dimethoxy-5-nitrophenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126216435
4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoic acid
CID 2979575
N-(4-chlorophenyl)-2-cyano-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 2875752
(Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
CID 126371304
(Z)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
CID 126371449
(E)-2-(4-bromophenyl)-3-(2-nitrophenyl)prop-2-enenitrile
CID 75123863

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(6-nitro-1,3-benzodioxol-5-yl)-2-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(6-nitro-1,3-benzodioxol-5-yl)-2-(4-nitrophenyl)prop-2-enenitrile (CID 2247731) is (Z)-3-(6-nitro-1,3-benzodioxol-5-yl)-2-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(6-nitro-1,3-benzodioxol-5-yl)-2-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(6-nitro-1,3-benzodioxol-5-yl)-2-(4-nitrophenyl)prop-2-enenitrile is N#C/C(=C\c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (Z)-3-(6-nitro-1,3-benzodioxol-5-yl)-2-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is AKUZJBQEUPEONU-LFYBBSHMSA-N. The full InChI is InChI=1S/C16H9N3O6/c17-8-12(10-1-3-13(4-2-10)18(20)21)5-11-6-15-16(25-9-24-15)7-14(11)19(22)23/h1-7H,9H2/b12-5+.
What are the key properties of (Z)-3-(6-nitro-1,3-benzodioxol-5-yl)-2-(4-nitrophenyl)prop-2-enenitrile?
(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 339.26 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(6-nitro-1,3-benzodioxol-5-yl)-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 2247731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).