prop-2-enyl 4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate

C20H22N4O7 — CID 108569661

IUPACprop-2-enyl 4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate
SMILESC=CCOC(=O)N1CCN(C(=O)CCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CC1
InChIInChI=1S/C20H22N4O7/c1-2-12-31-20(28)22-10-8-21(9-11-22)17(25)4-3-7-23-18(26)15-6-5-14(24(29)30)13-16(15)19(23)27/h2,5-6,13H,1,3-4,7-12H2
InChIKeyYKBIAJHLPWWFMO-UHFFFAOYSA-N
MW430.42 g/mol
LogP1.44
Rot. Bonds7

About prop-2-enyl 4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate

prop-2-enyl 4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate (PubChem CID 108569661) has the molecular formula C20H22N4O7 and a molecular weight of 430.42 g/mol. Its IUPAC name is prop-2-enyl 4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate
PubChem CID108569661
Molecular FormulaC20H22N4O7
Molecular Weight430.42 g/mol
Exact Mass430.15
IUPAC Nameprop-2-enyl 4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate
SMILESC=CCOC(=O)N1CCN(C(=O)CCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CC1
InChIInChI=1S/C20H22N4O7/c1-2-12-31-20(28)22-10-8-21(9-11-22)17(25)4-3-7-23-18(26)15-6-5-14(24(29)30)13-16(15)19(23)27/h2,5-6,13H,1,3-4,7-12H2
InChIKeyYKBIAJHLPWWFMO-UHFFFAOYSA-N
XLogP1.44
TPSA130.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(3-chloropropanoyl)piperazin-1-yl]-4-oxobutyl]-5-nitroisoindole-1,3-dione
CID 108569655
2-[4-(4-butanoylpiperazin-1-yl)-4-oxobutyl]-5-nitroisoindole-1,3-dione
CID 108569651
5-nitro-2-[4-oxo-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione
CID 108932514
N-methyl-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3318291
2-methylpropyl 4-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carboxylate
CID 108569641
methyl 1-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperidine-3-carboxylate
CID 108731339
N-[2-(3-chloropropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 108574091
N-[2-(2-methylpropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 108542732
sodium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940938
potassium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940918
6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid
CID 3089465
3,3-dimethyl-N-[2-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]butanamide
CID 108574092

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate?
The IUPAC name of prop-2-enyl 4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate (CID 108569661) is prop-2-enyl 4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate.
What is the SMILES notation for prop-2-enyl 4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate?
The canonical SMILES for prop-2-enyl 4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate is C=CCOC(=O)N1CCN(C(=O)CCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CC1.
What is the InChIKey of prop-2-enyl 4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate?
The InChIKey is YKBIAJHLPWWFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O7/c1-2-12-31-20(28)22-10-8-21(9-11-22)17(25)4-3-7-23-18(26)15-6-5-14(24(29)30)13-16(15)19(23)27/h2,5-6,13H,1,3-4,7-12H2.
What are the key properties of prop-2-enyl 4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate?
prop-2-enyl 4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate has a molecular weight of 430.42 g/mol, XLogP of 1.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 108569661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).