(Z)-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile

C21H19N5O5 — CID 21381788

IUPAC(Z)-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
SMILESCN1CCN(c2ccc(/C=C(/C#N)C(=O)c3cccc([N+](=O)[O-])c3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H19N5O5/c1-23-7-9-24(10-8-23)19-6-5-15(12-20(19)26(30)31)11-17(14-22)21(27)16-3-2-4-18(13-16)25(28)29/h2-6,11-13H,7-10H2,1H3/b17-11-
InChIKeyZIQRSDRKGQFNGC-BOPFTXTBSA-N
MW421.41 g/mol
LogP3.04
Rot. Bonds6

About (Z)-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile

(Z)-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile (PubChem CID 21381788) has the molecular formula C21H19N5O5 and a molecular weight of 421.41 g/mol. Its IUPAC name is (Z)-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
PubChem CID21381788
Molecular FormulaC21H19N5O5
Molecular Weight421.41 g/mol
Exact Mass421.14
IUPAC Name(Z)-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
SMILESCN1CCN(c2ccc(/C=C(/C#N)C(=O)c3cccc([N+](=O)[O-])c3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H19N5O5/c1-23-7-9-24(10-8-23)19-6-5-15(12-20(19)26(30)31)11-17(14-22)21(27)16-3-2-4-18(13-16)25(28)29/h2-6,11-13H,7-10H2,1H3/b17-11-
InChIKeyZIQRSDRKGQFNGC-BOPFTXTBSA-N
XLogP3.04
TPSA133.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-cyano-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enamide
CID 2869551
3-(4-iodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 4011796
3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 3902239
(E)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381583
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
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381653
(E)-3-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 126015085
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381612
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)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6038465
3-(5-bromothiophen-2-yl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 5025861

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile (CID 21381788) is (Z)-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile is CN1CCN(c2ccc(/C=C(/C#N)C(=O)c3cccc([N+](=O)[O-])c3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of (Z)-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile?
The InChIKey is ZIQRSDRKGQFNGC-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H19N5O5/c1-23-7-9-24(10-8-23)19-6-5-15(12-20(19)26(30)31)11-17(14-22)21(27)16-3-2-4-18(13-16)25(28)29/h2-6,11-13H,7-10H2,1H3/b17-11-.
What are the key properties of (Z)-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile?
(Z)-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile has a molecular weight of 421.41 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile is sourced from PubChem (CID 21381788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).