2-cyano-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enamide

C15H17N5O3 — CID 2869551

IUPAC2-cyano-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enamide
SMILESCN1CCN(c2ccc(C=C(C#N)C(N)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H17N5O3/c1-18-4-6-19(7-5-18)13-3-2-11(9-14(13)20(22)23)8-12(10-16)15(17)21/h2-3,8-9H,4-7H2,1H3,(H2,17,21)
InChIKeyMKQYJTAOKFEBKP-UHFFFAOYSA-N
MW315.33 g/mol
LogP0.74
Rot. Bonds4

About 2-cyano-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enamide

2-cyano-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enamide (PubChem CID 2869551) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-cyano-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enamide
PubChem CID2869551
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name2-cyano-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enamide
SMILESCN1CCN(c2ccc(C=C(C#N)C(N)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H17N5O3/c1-18-4-6-19(7-5-18)13-3-2-11(9-14(13)20(22)23)8-12(10-16)15(17)21/h2-3,8-9H,4-7H2,1H3,(H2,17,21)
InChIKeyMKQYJTAOKFEBKP-UHFFFAOYSA-N
XLogP0.74
TPSA116.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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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Related Compounds

(Z)-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381788
4,4-dimethyl-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-3-oxopentanenitrile
CID 3578170
diethyl 5-[(Z)-3-cyano-4-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 124548206
ethyl 2-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382272
(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enamide
CID 6037778
2-cyano-3-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-pyridin-2-ylprop-2-enamide
CID 3552643
(E)-3-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 126015085
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enamide
CID 736695
N'-hydroxy-4-(4-methylpiperazin-1-yl)-3-nitrobenzenecarboximidamide
CID 76935346
(Z)-2-(3,4-dimethoxyphenyl)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enenitrile
CID 6282774
(E)-3-(4-morpholin-4-yl-3-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 6288833
(E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 170876700

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enamide?
The IUPAC name of 2-cyano-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enamide (CID 2869551) is 2-cyano-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enamide?
The canonical SMILES for 2-cyano-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enamide is CN1CCN(c2ccc(C=C(C#N)C(N)=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-cyano-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enamide?
The InChIKey is MKQYJTAOKFEBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-18-4-6-19(7-5-18)13-3-2-11(9-14(13)20(22)23)8-12(10-16)15(17)21/h2-3,8-9H,4-7H2,1H3,(H2,17,21).
What are the key properties of 2-cyano-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enamide?
2-cyano-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enamide has a molecular weight of 315.33 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enamide is sourced from PubChem (CID 2869551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).