4-[1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]benzoic acid

C17H12N2O5 — CID 2980202

IUPAC4-[1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]benzoic acid
SMILESCOc1ccc(C=C(C#N)c2ccc(C(=O)O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H12N2O5/c1-24-16-7-2-11(9-15(16)19(22)23)8-14(10-18)12-3-5-13(6-4-12)17(20)21/h2-9H,1H3,(H,20,21)
InChIKeyYEHPOOLGRDHPEA-UHFFFAOYSA-N
MW324.29 g/mol
LogP3.37
Rot. Bonds5

About 4-[1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]benzoic acid

4-[1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]benzoic acid (PubChem CID 2980202) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is 4-[1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]benzoic acid
PubChem CID2980202
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Name4-[1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]benzoic acid
SMILESCOc1ccc(C=C(C#N)c2ccc(C(=O)O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H12N2O5/c1-24-16-7-2-11(9-15(16)19(22)23)8-14(10-18)12-3-5-13(6-4-12)17(20)21/h2-9H,1H3,(H,20,21)
InChIKeyYEHPOOLGRDHPEA-UHFFFAOYSA-N
XLogP3.37
TPSA113.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-2-(4-chlorophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile
CID 912022
3-(4-methoxy-3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 54533249
3-(4-methoxy-3-nitrophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3914580
(E)-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695712
(E)-3-(3-iodo-4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126214234
4-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]benzoic acid
CID 2235333
(E)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N,N-dimethylprop-2-enamide
CID 1285852
3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 3543132
4-(4-methoxy-3-nitrophenoxy)benzoic acid
CID 103201557
(Z)-2-(3,4-dimethoxyphenyl)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enenitrile
CID 6282774
3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 4806151
(E)-3-(2,4-dimethoxy-5-nitrophenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126216435

Frequently Asked Questions

What is the IUPAC name of 4-[1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]benzoic acid?
The IUPAC name of 4-[1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]benzoic acid (CID 2980202) is 4-[1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]benzoic acid.
What is the SMILES notation for 4-[1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]benzoic acid?
The canonical SMILES for 4-[1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]benzoic acid is COc1ccc(C=C(C#N)c2ccc(C(=O)O)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]benzoic acid?
The InChIKey is YEHPOOLGRDHPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O5/c1-24-16-7-2-11(9-15(16)19(22)23)8-14(10-18)12-3-5-13(6-4-12)17(20)21/h2-9H,1H3,(H,20,21).
What are the key properties of 4-[1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]benzoic acid?
4-[1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]benzoic acid has a molecular weight of 324.29 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]benzoic acid is sourced from PubChem (CID 2980202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).