3-(4-methoxy-3-nitrophenyl)-2-(3-nitrophenyl)prop-2-enenitrile

C16H11N3O5 — CID 3914580

IUPAC3-(4-methoxy-3-nitrophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
SMILESCOc1ccc(C=C(C#N)c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H11N3O5/c1-24-16-6-5-11(8-15(16)19(22)23)7-13(10-17)12-3-2-4-14(9-12)18(20)21/h2-9H,1H3
InChIKeyMMYREZVKZNZXCH-UHFFFAOYSA-N
MW325.28 g/mol
LogP3.58
Rot. Bonds5

About 3-(4-methoxy-3-nitrophenyl)-2-(3-nitrophenyl)prop-2-enenitrile

3-(4-methoxy-3-nitrophenyl)-2-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 3914580) has the molecular formula C16H11N3O5 and a molecular weight of 325.28 g/mol. Its IUPAC name is 3-(4-methoxy-3-nitrophenyl)-2-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-methoxy-3-nitrophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
PubChem CID3914580
Molecular FormulaC16H11N3O5
Molecular Weight325.28 g/mol
Exact Mass325.07
IUPAC Name3-(4-methoxy-3-nitrophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
SMILESCOc1ccc(C=C(C#N)c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H11N3O5/c1-24-16-6-5-11(8-15(16)19(22)23)7-13(10-17)12-3-2-4-14(9-12)18(20)21/h2-9H,1H3
InChIKeyMMYREZVKZNZXCH-UHFFFAOYSA-N
XLogP3.58
TPSA119.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-(4-methoxy-3-methylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4273200
(E)-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398221
3-(4-methoxy-3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 54533249
4-[1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]benzoic acid
CID 2980202
(Z)-2-(4-chlorophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile
CID 912022
(E)-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 124548559
3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3589626
(E)-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695712
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549587
(E)-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549286
3-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3985079
2-(3-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 4301261

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-3-nitrophenyl)-2-(3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of 3-(4-methoxy-3-nitrophenyl)-2-(3-nitrophenyl)prop-2-enenitrile (CID 3914580) is 3-(4-methoxy-3-nitrophenyl)-2-(3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-methoxy-3-nitrophenyl)-2-(3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for 3-(4-methoxy-3-nitrophenyl)-2-(3-nitrophenyl)prop-2-enenitrile is COc1ccc(C=C(C#N)c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-methoxy-3-nitrophenyl)-2-(3-nitrophenyl)prop-2-enenitrile?
The InChIKey is MMYREZVKZNZXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O5/c1-24-16-6-5-11(8-15(16)19(22)23)7-13(10-17)12-3-2-4-14(9-12)18(20)21/h2-9H,1H3.
What are the key properties of 3-(4-methoxy-3-nitrophenyl)-2-(3-nitrophenyl)prop-2-enenitrile?
3-(4-methoxy-3-nitrophenyl)-2-(3-nitrophenyl)prop-2-enenitrile has a molecular weight of 325.28 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-3-nitrophenyl)-2-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 3914580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).