(E)-3-[3-nitro-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid

C13H13N3O5 — CID 28832813

IUPAC(E)-3-[3-nitro-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(N2CCNC(=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O5/c17-12-8-15(6-5-14-12)10-3-1-9(2-4-13(18)19)7-11(10)16(20)21/h1-4,7H,5-6,8H2,(H,14,17)(H,18,19)/b4-2+
InChIKeyJNJNIUIWQHFGND-DUXPYHPUSA-N
MW291.26 g/mol
LogP0.63
Rot. Bonds4

About (E)-3-[3-nitro-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid

(E)-3-[3-nitro-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid (PubChem CID 28832813) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is (E)-3-[3-nitro-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-nitro-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
PubChem CID28832813
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name(E)-3-[3-nitro-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(N2CCNC(=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O5/c17-12-8-15(6-5-14-12)10-3-1-9(2-4-13(18)19)7-11(10)16(20)21/h1-4,7H,5-6,8H2,(H,14,17)(H,18,19)/b4-2+
InChIKeyJNJNIUIWQHFGND-DUXPYHPUSA-N
XLogP0.63
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 50.63
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-nitro-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-nitro-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid (CID 28832813) is (E)-3-[3-nitro-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-nitro-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-nitro-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(N2CCNC(=O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-[3-nitro-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is JNJNIUIWQHFGND-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H13N3O5/c17-12-8-15(6-5-14-12)10-3-1-9(2-4-13(18)19)7-11(10)16(20)21/h1-4,7H,5-6,8H2,(H,14,17)(H,18,19)/b4-2+.
What are the key properties of (E)-3-[3-nitro-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid?
(E)-3-[3-nitro-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 291.26 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-nitro-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 28832813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).