4-[(E)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate

C17H13N2O5- — CID 8858881

IUPAC4-[(E)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate
SMILESCC(=O)Nc1cccc(C(=O)/C=C/c2ccc([O-])c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H14N2O5/c1-11(20)18-14-4-2-3-13(10-14)16(21)7-5-12-6-8-17(22)15(9-12)19(23)24/h2-10,22H,1H3,(H,18,20)/p-1/b7-5+
InChIKeyRIAXZQYAWIANSU-FNORWQNLSA-M
MW325.30 g/mol
LogP2.52
Rot. Bonds5

About 4-[(E)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate

4-[(E)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate (PubChem CID 8858881) has the molecular formula C17H13N2O5- and a molecular weight of 325.30 g/mol. Its IUPAC name is 4-[(E)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate.

Molecular Properties

Compound Name4-[(E)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate
PubChem CID8858881
Molecular FormulaC17H13N2O5-
Molecular Weight325.30 g/mol
Exact Mass325.08
IUPAC Name4-[(E)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate
SMILESCC(=O)Nc1cccc(C(=O)/C=C/c2ccc([O-])c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H14N2O5/c1-11(20)18-14-4-2-3-13(10-14)16(21)7-5-12-6-8-17(22)15(9-12)19(23)24/h2-10,22H,1H3,(H,18,20)/p-1/b7-5+
InChIKeyRIAXZQYAWIANSU-FNORWQNLSA-M
XLogP2.52
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.30
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

N-[3-[(Z)-3-[4-[(Z)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]acetamide
CID 21159287
N-[3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 8858697
N-[3-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]phenyl]acetamide
CID 52643191
N-[3-[(E)-3-(3-methylphenyl)prop-2-enoyl]phenyl]acetamide
CID 8858788
4-[(E)-3-(4-iodophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate
CID 7528824
4-nitro-N-[3-[3-[3-[(4-nitrobenzoyl)amino]phenyl]-3-oxoprop-1-enyl]phenyl]benzamide
CID 3092314
(E)-3-(4-methyl-3-nitrophenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 8855262
N-[3-[(E)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 78787133
N-[3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 8858757
2-methyl-N-[3-[3-[4-[3-[3-(2-methylprop-2-enoylamino)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]prop-2-enamide
CID 2832522
(E)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8860351
(E)-3-(4-hydroxy-3-nitrophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 6214615

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate?
The IUPAC name of 4-[(E)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate (CID 8858881) is 4-[(E)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate.
What is the SMILES notation for 4-[(E)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate?
The canonical SMILES for 4-[(E)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate is CC(=O)Nc1cccc(C(=O)/C=C/c2ccc([O-])c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-[(E)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate?
The InChIKey is RIAXZQYAWIANSU-FNORWQNLSA-M. The full InChI is InChI=1S/C17H14N2O5/c1-11(20)18-14-4-2-3-13(10-14)16(21)7-5-12-6-8-17(22)15(9-12)19(23)24/h2-10,22H,1H3,(H,18,20)/p-1/b7-5+.
What are the key properties of 4-[(E)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate?
4-[(E)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate has a molecular weight of 325.30 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate is sourced from PubChem (CID 8858881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).