(Z)-2-benzamido-3-(4-nitrophenyl)but-2-enoic acid

C17H14N2O5 — CID 819831

IUPAC(Z)-2-benzamido-3-(4-nitrophenyl)but-2-enoic acid
SMILESC/C(=C(/NC(=O)c1ccccc1)C(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N2O5/c1-11(12-7-9-14(10-8-12)19(23)24)15(17(21)22)18-16(20)13-5-3-2-4-6-13/h2-10H,1H3,(H,18,20)(H,21,22)/b15-11-
InChIKeyNWPLEOXLGQKQLM-PTNGSMBKSA-N
MW326.31 g/mol
LogP2.84
Rot. Bonds5

About (Z)-2-benzamido-3-(4-nitrophenyl)but-2-enoic acid

(Z)-2-benzamido-3-(4-nitrophenyl)but-2-enoic acid (PubChem CID 819831) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is (Z)-2-benzamido-3-(4-nitrophenyl)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-benzamido-3-(4-nitrophenyl)but-2-enoic acid
PubChem CID819831
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name(Z)-2-benzamido-3-(4-nitrophenyl)but-2-enoic acid
SMILESC/C(=C(/NC(=O)c1ccccc1)C(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N2O5/c1-11(12-7-9-14(10-8-12)19(23)24)15(17(21)22)18-16(20)13-5-3-2-4-6-13/h2-10H,1H3,(H,18,20)(H,21,22)/b15-11-
InChIKeyNWPLEOXLGQKQLM-PTNGSMBKSA-N
XLogP2.84
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 715758
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
N'-[(E)-1-(4-nitrophenyl)-3-oxobut-1-enyl]benzohydrazide
CID 56697368
N-(2-acetamidophenyl)-4-nitrobenzamide
CID 3737317
4-benzamido-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 3289474
N-[(E)-1-(butylamino)-3-(3-nitrophenyl)-1-oxobut-2-en-2-yl]benzamide
CID 99899365
N-[2-(4-nitrophenyl)-2-oxoethyl]benzamide
CID 12584423
N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 3002807
N-[(E)-1,1-diphenylpropan-2-ylideneamino]-4-nitrobenzamide
CID 54785337
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
4-nitro-N-(3-phenylprop-2-ynyl)benzamide
CID 51325780
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674

Frequently Asked Questions

What is the IUPAC name of (Z)-2-benzamido-3-(4-nitrophenyl)but-2-enoic acid?
The IUPAC name of (Z)-2-benzamido-3-(4-nitrophenyl)but-2-enoic acid (CID 819831) is (Z)-2-benzamido-3-(4-nitrophenyl)but-2-enoic acid.
What is the SMILES notation for (Z)-2-benzamido-3-(4-nitrophenyl)but-2-enoic acid?
The canonical SMILES for (Z)-2-benzamido-3-(4-nitrophenyl)but-2-enoic acid is C/C(=C(/NC(=O)c1ccccc1)C(=O)O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (Z)-2-benzamido-3-(4-nitrophenyl)but-2-enoic acid?
The InChIKey is NWPLEOXLGQKQLM-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H14N2O5/c1-11(12-7-9-14(10-8-12)19(23)24)15(17(21)22)18-16(20)13-5-3-2-4-6-13/h2-10H,1H3,(H,18,20)(H,21,22)/b15-11-.
What are the key properties of (Z)-2-benzamido-3-(4-nitrophenyl)but-2-enoic acid?
(Z)-2-benzamido-3-(4-nitrophenyl)but-2-enoic acid has a molecular weight of 326.31 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-benzamido-3-(4-nitrophenyl)but-2-enoic acid is sourced from PubChem (CID 819831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).