2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-nitrophenolate

C17H15N2O4- — CID 7346874

IUPAC2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-nitrophenolate
SMILESCN(C)c1ccc(/C=C/C(=O)c2cc([N+](=O)[O-])ccc2[O-])cc1
InChIInChI=1S/C17H16N2O4/c1-18(2)13-6-3-12(4-7-13)5-9-16(20)15-11-14(19(22)23)8-10-17(15)21/h3-11,21H,1-2H3/p-1/b9-5+
InChIKeyCJZMNTNCYYHKFO-WEVVVXLNSA-M
MW311.32 g/mol
LogP2.63
Rot. Bonds5

About 2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-nitrophenolate

2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-nitrophenolate (PubChem CID 7346874) has the molecular formula C17H15N2O4- and a molecular weight of 311.32 g/mol. Its IUPAC name is 2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-nitrophenolate
PubChem CID7346874
Molecular FormulaC17H15N2O4-
Molecular Weight311.32 g/mol
Exact Mass311.10
IUPAC Name2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-nitrophenolate
SMILESCN(C)c1ccc(/C=C/C(=O)c2cc([N+](=O)[O-])ccc2[O-])cc1
InChIInChI=1S/C17H16N2O4/c1-18(2)13-6-3-12(4-7-13)5-9-16(20)15-11-14(19(22)23)8-10-17(15)21/h3-11,21H,1-2H3/p-1/b9-5+
InChIKeyCJZMNTNCYYHKFO-WEVVVXLNSA-M
XLogP2.63
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 52.63
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(2-bromo-5-nitrophenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 141235888
(E)-3-(4-chlorophenyl)-1-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one
CID 6081182
4-[(Z)-2-(2,4-dinitrophenyl)ethenyl]-N,N-dimethylaniline
CID 92907800
4-[2-(2-iodo-4-nitrophenyl)ethenyl]-N,N-dimethylaniline
CID 72530912
N-[2-[2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-nitrophenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 45032250
2-[(E)-1-[4-(dimethylamino)phenyl]-3-(4-nitrophenyl)prop-2-enylidene]propanedinitrile
CID 25271394
(E)-3-[4-(dimethylamino)phenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 8727391
(E)-1-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 19566928
(E)-N-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 42706267
4-[(E)-2-(9,9-dimethyl-7-nitrofluoren-2-yl)ethenyl]-N,N-dimethylaniline
CID 46918435
N,N-dimethyl-4-[3-[(4-nitrophenyl)hydrazinylidene]but-1-enyl]aniline
CID 3300042
1-(1,3-dimethylpyrazol-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 3112954

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-nitrophenolate?
The IUPAC name of 2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-nitrophenolate (CID 7346874) is 2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-nitrophenolate.
What is the SMILES notation for 2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-nitrophenolate?
The canonical SMILES for 2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-nitrophenolate is CN(C)c1ccc(/C=C/C(=O)c2cc([N+](=O)[O-])ccc2[O-])cc1.
What is the InChIKey of 2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-nitrophenolate?
The InChIKey is CJZMNTNCYYHKFO-WEVVVXLNSA-M. The full InChI is InChI=1S/C17H16N2O4/c1-18(2)13-6-3-12(4-7-13)5-9-16(20)15-11-14(19(22)23)8-10-17(15)21/h3-11,21H,1-2H3/p-1/b9-5+.
What are the key properties of 2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-nitrophenolate?
2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-nitrophenolate has a molecular weight of 311.32 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-nitrophenolate is sourced from PubChem (CID 7346874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).