3-[4-(3,5-dinitrobenzoyl)piperazin-1-yl]propanenitrile

C14H15N5O5 — CID 54788096

IUPAC3-[4-(3,5-dinitrobenzoyl)piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H15N5O5/c15-2-1-3-16-4-6-17(7-5-16)14(20)11-8-12(18(21)22)10-13(9-11)19(23)24/h8-10H,1,3-7H2
InChIKeyDXAZBHRYVRSIFH-UHFFFAOYSA-N
MW333.30 g/mol
LogP1.17
Rot. Bonds5

About 3-[4-(3,5-dinitrobenzoyl)piperazin-1-yl]propanenitrile

3-[4-(3,5-dinitrobenzoyl)piperazin-1-yl]propanenitrile (PubChem CID 54788096) has the molecular formula C14H15N5O5 and a molecular weight of 333.30 g/mol. Its IUPAC name is 3-[4-(3,5-dinitrobenzoyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(3,5-dinitrobenzoyl)piperazin-1-yl]propanenitrile
PubChem CID54788096
Molecular FormulaC14H15N5O5
Molecular Weight333.30 g/mol
Exact Mass333.11
IUPAC Name3-[4-(3,5-dinitrobenzoyl)piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H15N5O5/c15-2-1-3-16-4-6-17(7-5-16)14(20)11-8-12(18(21)22)10-13(9-11)19(23)24/h8-10H,1,3-7H2
InChIKeyDXAZBHRYVRSIFH-UHFFFAOYSA-N
XLogP1.17
TPSA133.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 159376289
(3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 110168691
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-nitrobenzamide
CID 54788370
(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone;oxalic acid
CID 18590544
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-nitrobenzamide
CID 54788326
3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanenitrile
CID 28705418
3-[4-(3-methylbenzoyl)piperazin-1-yl]propanenitrile
CID 28705387
3-[4-[2-(4-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile
CID 54788015
(3,5-dinitrophenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19572404
3-[4-[3-(chloromethyl)benzoyl]piperazin-1-yl]propanenitrile
CID 115347859
3-[4-(3-amino-4-chlorobenzoyl)piperazin-1-yl]propanenitrile
CID 115347996

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-dinitrobenzoyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-(3,5-dinitrobenzoyl)piperazin-1-yl]propanenitrile (CID 54788096) is 3-[4-(3,5-dinitrobenzoyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(3,5-dinitrobenzoyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(3,5-dinitrobenzoyl)piperazin-1-yl]propanenitrile is N#CCCN1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 3-[4-(3,5-dinitrobenzoyl)piperazin-1-yl]propanenitrile?
The InChIKey is DXAZBHRYVRSIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O5/c15-2-1-3-16-4-6-17(7-5-16)14(20)11-8-12(18(21)22)10-13(9-11)19(23)24/h8-10H,1,3-7H2.
What are the key properties of 3-[4-(3,5-dinitrobenzoyl)piperazin-1-yl]propanenitrile?
3-[4-(3,5-dinitrobenzoyl)piperazin-1-yl]propanenitrile has a molecular weight of 333.30 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-dinitrobenzoyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 54788096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).