2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-5-nitrobenzonitrile

C17H20N4O4 — CID 18084845

IUPAC2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCC(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C17H20N4O4/c18-12-14-11-15(21(23)24)1-2-16(14)19-5-3-13(4-6-19)17(22)20-7-9-25-10-8-20/h1-2,11,13H,3-10H2
InChIKeyPNIVPDQYCXRKKC-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.54
Rot. Bonds3

About 2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-5-nitrobenzonitrile

2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-5-nitrobenzonitrile (PubChem CID 18084845) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-5-nitrobenzonitrile
PubChem CID18084845
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCC(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C17H20N4O4/c18-12-14-11-15(21(23)24)1-2-16(14)19-5-3-13(4-6-19)17(22)20-7-9-25-10-8-20/h1-2,11,13H,3-10H2
InChIKeyPNIVPDQYCXRKKC-UHFFFAOYSA-N
XLogP1.54
TPSA99.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.54
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

5-nitro-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzonitrile
CID 7761304
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373
5-nitro-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]benzonitrile
CID 18280249
2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile
CID 62662736
1-(2-cyano-4-nitrophenyl)-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 18095867
2-(4-cyclopropylpiperazin-1-yl)-5-nitrobenzonitrile
CID 47453669
2-[(3S)-3-aminopyrrolidin-1-yl]-5-nitrobenzonitrile
CID 67060532
morpholin-4-yl-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]methanone
CID 3230698
3-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-nitrobenzonitrile
CID 133478535
5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile
CID 133453092
[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 133310814
2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 17221370

Frequently Asked Questions

What is the IUPAC name of 2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-5-nitrobenzonitrile?
The IUPAC name of 2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-5-nitrobenzonitrile (CID 18084845) is 2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-5-nitrobenzonitrile?
The canonical SMILES for 2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1N1CCC(C(=O)N2CCOCC2)CC1.
What is the InChIKey of 2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-5-nitrobenzonitrile?
The InChIKey is PNIVPDQYCXRKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c18-12-14-11-15(21(23)24)1-2-16(14)19-5-3-13(4-6-19)17(22)20-7-9-25-10-8-20/h1-2,11,13H,3-10H2.
What are the key properties of 2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-5-nitrobenzonitrile?
2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-5-nitrobenzonitrile has a molecular weight of 344.37 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-5-nitrobenzonitrile is sourced from PubChem (CID 18084845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).