4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperazine-1-carboxamide

C14H16N4O4 — CID 141126730

IUPAC4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperazine-1-carboxamide
SMILESNC(=O)N1CCN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H16N4O4/c15-14(20)17-8-6-16(7-9-17)13(19)5-4-11-2-1-3-12(10-11)18(21)22/h1-5,10H,6-9H2,(H2,15,20)/b5-4+
InChIKeyHNIGHJDZUDXYSA-SNAWJCMRSA-N
MW304.31 g/mol
LogP0.83
Rot. Bonds3

About 4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperazine-1-carboxamide

4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperazine-1-carboxamide (PubChem CID 141126730) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is 4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperazine-1-carboxamide
PubChem CID141126730
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperazine-1-carboxamide
SMILESNC(=O)N1CCN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H16N4O4/c15-14(20)17-8-6-16(7-9-17)13(19)5-4-11-2-1-3-12(10-11)18(21)22/h1-5,10H,6-9H2,(H2,15,20)/b5-4+
InChIKeyHNIGHJDZUDXYSA-SNAWJCMRSA-N
XLogP0.83
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 50.83
H-Bond Donors ≤ 51
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

1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682150
(E)-1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682151
(Z)-3-(3-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 92910452
(E)-1-(4-methylsulfonylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 39688380
(E)-1-(4-methylpiperazin-4-ium-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7040099
1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 1371458
3-(3-nitrophenyl)prop-2-enamide
CID 692292
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 4805757
(E)-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 6213489
ethyl 1-[3-(3-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 879588
1-[1-[3-(3-nitrophenyl)prop-2-enoyl]piperidin-4-yl]piperidin-2-one
CID 71848093
1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 77104142

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperazine-1-carboxamide?
The IUPAC name of 4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperazine-1-carboxamide (CID 141126730) is 4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperazine-1-carboxamide is NC(=O)N1CCN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperazine-1-carboxamide?
The InChIKey is HNIGHJDZUDXYSA-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H16N4O4/c15-14(20)17-8-6-16(7-9-17)13(19)5-4-11-2-1-3-12(10-11)18(21)22/h1-5,10H,6-9H2,(H2,15,20)/b5-4+.
What are the key properties of 4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperazine-1-carboxamide?
4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperazine-1-carboxamide has a molecular weight of 304.31 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperazine-1-carboxamide is sourced from PubChem (CID 141126730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).