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

C16H18N4O4 — CID 7761304

IUPAC5-nitro-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)[C@H]2CCCO2)CC1
InChIInChI=1S/C16H18N4O4/c17-11-12-10-13(20(22)23)3-4-14(12)18-5-7-19(8-6-18)16(21)15-2-1-9-24-15/h3-4,10,15H,1-2,5-9H2/t15-/m1/s1
InChIKeyRLMNMALEZLGGGT-OAHLLOKOSA-N
MW330.34 g/mol
LogP1.29
Rot. Bonds3

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

5-nitro-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzonitrile (PubChem CID 7761304) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 5-nitro-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-nitro-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzonitrile
PubChem CID7761304
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name5-nitro-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)[C@H]2CCCO2)CC1
InChIInChI=1S/C16H18N4O4/c17-11-12-10-13(20(22)23)3-4-14(12)18-5-7-19(8-6-18)16(21)15-2-1-9-24-15/h3-4,10,15H,1-2,5-9H2/t15-/m1/s1
InChIKeyRLMNMALEZLGGGT-OAHLLOKOSA-N
XLogP1.29
TPSA99.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 2861887
5-nitro-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]benzonitrile
CID 18280249
2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-5-nitrobenzonitrile
CID 18084845
2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 17221370
[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95317819
[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 55346931
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373
[4-(2,4-dichlorophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 113080191
4-(2-cyano-4-nitrophenyl)-N-ethylpiperazine-1-carboxamide
CID 78818906
2-(4-cyclopropylpiperazin-1-yl)-5-nitrobenzonitrile
CID 47453669
[4-(4,5-diethoxy-2-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 119032155
5-bromo-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 171992775

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 5-nitro-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzonitrile (CID 7761304) is 5-nitro-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 5-nitro-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 5-nitro-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzonitrile is N#Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)[C@H]2CCCO2)CC1.
What is the InChIKey of 5-nitro-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzonitrile?
The InChIKey is RLMNMALEZLGGGT-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H18N4O4/c17-11-12-10-13(20(22)23)3-4-14(12)18-5-7-19(8-6-18)16(21)15-2-1-9-24-15/h3-4,10,15H,1-2,5-9H2/t15-/m1/s1.
What are the key properties of 5-nitro-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzonitrile?
5-nitro-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzonitrile has a molecular weight of 330.34 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 7761304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).