(3-ethenyl-5-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone

C15H19N3O3 — CID 171662748

IUPAC(3-ethenyl-5-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone
SMILESC=Cc1cc(C(=O)N2CCN(CC)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O3/c1-3-12-9-13(11-14(10-12)18(20)21)15(19)17-7-5-16(4-2)6-8-17/h3,9-11H,1,4-8H2,2H3
InChIKeyBHDRLNACMZLEEE-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.02
Rot. Bonds4

About (3-ethenyl-5-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone

(3-ethenyl-5-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone (PubChem CID 171662748) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is (3-ethenyl-5-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-ethenyl-5-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone
PubChem CID171662748
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name(3-ethenyl-5-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone
SMILESC=Cc1cc(C(=O)N2CCN(CC)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O3/c1-3-12-9-13(11-14(10-12)18(20)21)15(19)17-7-5-16(4-2)6-8-17/h3,9-11H,1,4-8H2,2H3
InChIKeyBHDRLNACMZLEEE-UHFFFAOYSA-N
XLogP2.02
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 159376289
(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone;oxalic acid
CID 18590544
(3-ethenyl-5-nitrophenyl)-(4-methylpiperidin-1-yl)methanone
CID 171662754
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
1-[4-(3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 87030556
(4-amino-3-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 60635046
(3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 110168691
3-[4-(3,5-dinitrobenzoyl)piperazin-1-yl]propanenitrile
CID 54788096
(3,5-dinitrophenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19572404
1-(4-ethylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 898287
(3-nitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 1376889
3-[3-(4-ethylpiperazine-1-carbonyl)phenyl]prop-2-enoic acid
CID 76906517

Frequently Asked Questions

What is the IUPAC name of (3-ethenyl-5-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of (3-ethenyl-5-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone (CID 171662748) is (3-ethenyl-5-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-ethenyl-5-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for (3-ethenyl-5-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone is C=Cc1cc(C(=O)N2CCN(CC)CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of (3-ethenyl-5-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is BHDRLNACMZLEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-3-12-9-13(11-14(10-12)18(20)21)15(19)17-7-5-16(4-2)6-8-17/h3,9-11H,1,4-8H2,2H3.
What are the key properties of (3-ethenyl-5-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone?
(3-ethenyl-5-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 289.33 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethenyl-5-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 171662748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).