(E)-3-(4-nitrophenyl)prop-2-enoic acid;piperazine

C13H17N3O4 — CID 54606193

IUPAC(E)-3-(4-nitrophenyl)prop-2-enoic acid;piperazine
SMILESC1CNCCN1.O=C(O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H7NO4.C4H10N2/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14;1-2-6-4-3-5-1/h1-6H,(H,11,12);5-6H,1-4H2/b6-3+;
InChIKeyZFUWFPAGJTVFOH-ZIKNSQGESA-N
MW279.30 g/mol
LogP0.87
Rot. Bonds3

About (E)-3-(4-nitrophenyl)prop-2-enoic acid;piperazine

(E)-3-(4-nitrophenyl)prop-2-enoic acid;piperazine (PubChem CID 54606193) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)prop-2-enoic acid;piperazine.

Molecular Properties

Compound Name(E)-3-(4-nitrophenyl)prop-2-enoic acid;piperazine
PubChem CID54606193
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name(E)-3-(4-nitrophenyl)prop-2-enoic acid;piperazine
SMILESC1CNCCN1.O=C(O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H7NO4.C4H10N2/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14;1-2-6-4-3-5-1/h1-6H,(H,11,12);5-6H,1-4H2/b6-3+;
InChIKeyZFUWFPAGJTVFOH-ZIKNSQGESA-N
XLogP0.87
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.87
H-Bond Donors ≤ 53
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

4-(4-nitrophenyl)-2-oxobut-3-enoic acid
CID 71363247
3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid
CID 3730066
(Z)-2-[(E)-2-(4-nitrophenyl)ethenyl]but-2-enedioic acid
CID 163361789
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
[4-[(Z)-2-carboxyethenyl]phenyl]-[4-[(E)-2-carboxyethenyl]phenyl]imino-oxidoazanium
CID 98568039
ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride
CID 145020491
(E)-3-(4-nitrophenyl)prop-2-enoyl cyanide
CID 20510489
1-nitro-4-(4-nitrophenyl)benzene;piperazine
CID 175101984
(1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one
CID 13188494
4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate
CID 54608364
S-methyl (2Z,4E)-3-hydroxy-5-(4-nitrophenyl)penta-2,4-dienethioate
CID 135542417
phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765455

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-nitrophenyl)prop-2-enoic acid;piperazine?
The IUPAC name of (E)-3-(4-nitrophenyl)prop-2-enoic acid;piperazine (CID 54606193) is (E)-3-(4-nitrophenyl)prop-2-enoic acid;piperazine.
What is the SMILES notation for (E)-3-(4-nitrophenyl)prop-2-enoic acid;piperazine?
The canonical SMILES for (E)-3-(4-nitrophenyl)prop-2-enoic acid;piperazine is C1CNCCN1.O=C(O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-3-(4-nitrophenyl)prop-2-enoic acid;piperazine?
The InChIKey is ZFUWFPAGJTVFOH-ZIKNSQGESA-N. The full InChI is InChI=1S/C9H7NO4.C4H10N2/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14;1-2-6-4-3-5-1/h1-6H,(H,11,12);5-6H,1-4H2/b6-3+;.
What are the key properties of (E)-3-(4-nitrophenyl)prop-2-enoic acid;piperazine?
(E)-3-(4-nitrophenyl)prop-2-enoic acid;piperazine has a molecular weight of 279.30 g/mol, XLogP of 0.87, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-nitrophenyl)prop-2-enoic acid;piperazine is sourced from PubChem (CID 54606193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).