5-nitro-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]benzonitrile

C16H19N5O3 — CID 18280249

IUPAC5-nitro-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)N2CCCC2)CC1
InChIInChI=1S/C16H19N5O3/c17-12-13-11-14(21(23)24)3-4-15(13)18-7-9-20(10-8-18)16(22)19-5-1-2-6-19/h3-4,11H,1-2,5-10H2
InChIKeyNVJFODJDDNNMHP-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.80
Rot. Bonds2

About 5-nitro-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]benzonitrile

5-nitro-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]benzonitrile (PubChem CID 18280249) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 5-nitro-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-nitro-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]benzonitrile
PubChem CID18280249
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name5-nitro-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)N2CCCC2)CC1
InChIInChI=1S/C16H19N5O3/c17-12-13-11-14(21(23)24)3-4-15(13)18-7-9-20(10-8-18)16(22)19-5-1-2-6-19/h3-4,11H,1-2,5-10H2
InChIKeyNVJFODJDDNNMHP-UHFFFAOYSA-N
XLogP1.80
TPSA93.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

4-(2-cyano-4-nitrophenyl)-N-ethylpiperazine-1-carboxamide
CID 78818906
5-nitro-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzonitrile
CID 7761304
2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 56772537
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 30012579
2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile
CID 9311454
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373
5-nitro-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 56772561
2-[4-(3-methoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 36724756
2-(4-cyclopropylpiperazin-1-yl)-5-nitrobenzonitrile
CID 47453669
2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-5-nitrobenzonitrile
CID 18084845
2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 56772551
2-[4-(4-chlorophenyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 17221369

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 5-nitro-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]benzonitrile (CID 18280249) is 5-nitro-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 5-nitro-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 5-nitro-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]benzonitrile is N#Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)N2CCCC2)CC1.
What is the InChIKey of 5-nitro-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]benzonitrile?
The InChIKey is NVJFODJDDNNMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3/c17-12-13-11-14(21(23)24)3-4-15(13)18-7-9-20(10-8-18)16(22)19-5-1-2-6-19/h3-4,11H,1-2,5-10H2.
What are the key properties of 5-nitro-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]benzonitrile?
5-nitro-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]benzonitrile has a molecular weight of 329.36 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 18280249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).