(E)-2-(2-acetylanilino)-3-(2-nitrophenyl)prop-2-enoic acid

C17H14N2O5 — CID 5409042

IUPAC(E)-2-(2-acetylanilino)-3-(2-nitrophenyl)prop-2-enoic acid
SMILESCC(=O)c1ccccc1N/C(=C/c1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C17H14N2O5/c1-11(20)13-7-3-4-8-14(13)18-15(17(21)22)10-12-6-2-5-9-16(12)19(23)24/h2-10,18H,1H3,(H,21,22)/b15-10+
InChIKeyMAGLMNBVIJERFZ-XNTDXEJSSA-N
MW326.31 g/mol
LogP3.34
Rot. Bonds6

About (E)-2-(2-acetylanilino)-3-(2-nitrophenyl)prop-2-enoic acid

(E)-2-(2-acetylanilino)-3-(2-nitrophenyl)prop-2-enoic acid (PubChem CID 5409042) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is (E)-2-(2-acetylanilino)-3-(2-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(2-acetylanilino)-3-(2-nitrophenyl)prop-2-enoic acid
PubChem CID5409042
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name(E)-2-(2-acetylanilino)-3-(2-nitrophenyl)prop-2-enoic acid
SMILESCC(=O)c1ccccc1N/C(=C/c1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C17H14N2O5/c1-11(20)13-7-3-4-8-14(13)18-15(17(21)22)10-12-6-2-5-9-16(12)19(23)24/h2-10,18H,1H3,(H,21,22)/b15-10+
InChIKeyMAGLMNBVIJERFZ-XNTDXEJSSA-N
XLogP3.34
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 53.34
H-Bond Donors ≤ 52
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-(2-acetylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 73449712
2-(2-methylphenyl)-3-(2-nitrophenyl)prop-2-enoic acid
CID 3469700
3-[(2-nitrophenyl)methylidene]pentane-2,4-dione
CID 5077888
(E)-2-methyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 12710024
methyl (Z)-2-hydroxy-3-(2-nitrophenyl)prop-2-enoate
CID 164745403
2-(2-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enoic acid
CID 54099002
ethane;methane;1-(2-nitrophenyl)ethanone
CID 161143607
2-[(2-nitrophenyl)methylidene]-3-oxopentanoic acid
CID 57160343
(2E)-2-[(2-nitrophenyl)methylidene]-1-phenylbutane-1,3-dione
CID 6477117
N-(2-acetylphenyl)-4-methoxy-3-nitrobenzamide
CID 7948545
2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 6014839
methyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 2259865

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-acetylanilino)-3-(2-nitrophenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-(2-acetylanilino)-3-(2-nitrophenyl)prop-2-enoic acid (CID 5409042) is (E)-2-(2-acetylanilino)-3-(2-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-(2-acetylanilino)-3-(2-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-(2-acetylanilino)-3-(2-nitrophenyl)prop-2-enoic acid is CC(=O)c1ccccc1N/C(=C/c1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (E)-2-(2-acetylanilino)-3-(2-nitrophenyl)prop-2-enoic acid?
The InChIKey is MAGLMNBVIJERFZ-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H14N2O5/c1-11(20)13-7-3-4-8-14(13)18-15(17(21)22)10-12-6-2-5-9-16(12)19(23)24/h2-10,18H,1H3,(H,21,22)/b15-10+.
What are the key properties of (E)-2-(2-acetylanilino)-3-(2-nitrophenyl)prop-2-enoic acid?
(E)-2-(2-acetylanilino)-3-(2-nitrophenyl)prop-2-enoic acid has a molecular weight of 326.31 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-acetylanilino)-3-(2-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 5409042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).