4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoic acid

C17H16N2O4 — CID 639936

IUPAC4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoic acid
SMILESCN(C)c1ccc(/C=C/c2ccc(C(=O)O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O4/c1-18(2)15-9-4-12(5-10-15)3-6-13-7-8-14(17(20)21)11-16(13)19(22)23/h3-11H,1-2H3,(H,20,21)/b6-3+
InChIKeyJAIDJBGRFPRIQR-ZZXKWVIFSA-N
MW312.33 g/mol
LogP3.53
Rot. Bonds5

About 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoic acid

4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoic acid (PubChem CID 639936) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoic acid
PubChem CID639936
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoic acid
SMILESCN(C)c1ccc(/C=C/c2ccc(C(=O)O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O4/c1-18(2)15-9-4-12(5-10-15)3-6-13-7-8-14(17(20)21)11-16(13)19(22)23/h3-11H,1-2H3,(H,20,21)/b6-3+
InChIKeyJAIDJBGRFPRIQR-ZZXKWVIFSA-N
XLogP3.53
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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

cesium 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoate
CID 101000905
4-[(Z)-2-(2,4-dinitrophenyl)ethenyl]-N,N-dimethylaniline
CID 92907800
4-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,4-dinitrophenyl]ethenyl]-N,N-dimethylaniline
CID 6178371
4-[2-(4-chloro-2-nitrophenyl)ethenyl]-N,N-dimethylaniline
CID 73186903
(1E,6E)-1-[4-(dimethylamino)-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67107688
[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-phenylmethanone
CID 132506208
4-[2-(2-iodo-4-nitrophenyl)ethenyl]-N,N-dimethylaniline
CID 72530912
4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid
CID 83015837
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113
N-[[4-(dimethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzamide
CID 4064288
CID 69397190
CID 69397190
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoic acid?
The IUPAC name of 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoic acid (CID 639936) is 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoic acid?
The canonical SMILES for 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoic acid is CN(C)c1ccc(/C=C/c2ccc(C(=O)O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoic acid?
The InChIKey is JAIDJBGRFPRIQR-ZZXKWVIFSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-18(2)15-9-4-12(5-10-15)3-6-13-7-8-14(17(20)21)11-16(13)19(22)23/h3-11H,1-2H3,(H,20,21)/b6-3+.
What are the key properties of 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoic acid?
4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoic acid has a molecular weight of 312.33 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoic acid is sourced from PubChem (CID 639936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).