cesium 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoate

C17H15CsN2O4 — CID 101000905

IUPACcesium 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoate
SMILESCN(C)c1ccc(/C=C/c2ccc(C(=O)[O-])cc2[N+](=O)[O-])cc1.[Cs+]
InChIInChI=1S/C17H16N2O4.Cs/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);/q;+1/p-1/b6-3+;
InChIKeyPUTJNSJLKPHTAH-ZIKNSQGESA-M
MW444.22 g/mol
LogP-0.80
Rot. Bonds5

About cesium 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoate

cesium 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoate (PubChem CID 101000905) has the molecular formula C17H15CsN2O4 and a molecular weight of 444.22 g/mol. Its IUPAC name is cesium 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoate.

Molecular Properties

Compound Namecesium 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoate
PubChem CID101000905
Molecular FormulaC17H15CsN2O4
Molecular Weight444.22 g/mol
Exact Mass444.01
IUPAC Namecesium 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoate
SMILESCN(C)c1ccc(/C=C/c2ccc(C(=O)[O-])cc2[N+](=O)[O-])cc1.[Cs+]
InChIInChI=1S/C17H16N2O4.Cs/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);/q;+1/p-1/b6-3+;
InChIKeyPUTJNSJLKPHTAH-ZIKNSQGESA-M
XLogP-0.80
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.22
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoic acid
CID 639936
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-[2-(2-iodo-4-nitrophenyl)ethenyl]-N,N-dimethylaniline
CID 72530912
[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-phenylmethanone
CID 132506208
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113
N-[[4-(dimethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzamide
CID 4064288
(E)-3-[4-[(E)-2-carboxylatoethenyl]-3-nitrophenyl]prop-2-enoate
CID 7053476
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
2-[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-N-methylanilino]ethyl 2-methylprop-2-enoate
CID 102404567

Frequently Asked Questions

What is the IUPAC name of cesium 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoate?
The IUPAC name of cesium 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoate (CID 101000905) is cesium 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoate.
What is the SMILES notation for cesium 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoate?
The canonical SMILES for cesium 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoate is CN(C)c1ccc(/C=C/c2ccc(C(=O)[O-])cc2[N+](=O)[O-])cc1.[Cs+].
What is the InChIKey of cesium 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoate?
The InChIKey is PUTJNSJLKPHTAH-ZIKNSQGESA-M. The full InChI is InChI=1S/C17H16N2O4.Cs/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);/q;+1/p-1/b6-3+;.
What are the key properties of cesium 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoate?
cesium 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoate has a molecular weight of 444.22 g/mol, XLogP of -0.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cesium 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoate is sourced from PubChem (CID 101000905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).