4-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-nitrobenzonitrile

C18H17N3O3 — CID 75425353

IUPAC4-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-nitrobenzonitrile
SMILESN#Cc1ccc(N2CCC(c3ccc(O)cc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O3/c19-12-15-1-4-16(11-18(15)21(23)24)20-9-7-14(8-10-20)13-2-5-17(22)6-3-13/h1-6,11,14,22H,7-10H2
InChIKeyKNMYCBZSODEUKA-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.56
Rot. Bonds3

About 4-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-nitrobenzonitrile

4-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-nitrobenzonitrile (PubChem CID 75425353) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 4-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-nitrobenzonitrile
PubChem CID75425353
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name4-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-nitrobenzonitrile
SMILESN#Cc1ccc(N2CCC(c3ccc(O)cc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O3/c19-12-15-1-4-16(11-18(15)21(23)24)20-9-7-14(8-10-20)13-2-5-17(22)6-3-13/h1-6,11,14,22H,7-10H2
InChIKeyKNMYCBZSODEUKA-UHFFFAOYSA-N
XLogP3.56
TPSA90.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-hydroxy-3-methylpiperidin-1-yl)-2-nitrobenzonitrile
CID 114678522
1-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 36730016
5-(4-aminopiperidin-1-yl)-2-nitrobenzonitrile
CID 115500461
4-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]phenol
CID 36730015
4-methylbenzenesulfonic acid;2-nitro-4-piperidin-1-ylbenzonitrile
CID 123327911
5-[4-(aminomethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500483
2-[1-(3-cyano-4-nitrophenyl)piperidin-4-yl]acetamide
CID 115349364
5-[4-(methoxymethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115349384
(3aS,6aR)-2-(4-cyano-3-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063085
1-(4-cyano-3-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318429
2-nitro-4-pyrrolidin-1-ylphenol
CID 57325180
2-cyclopropyl-4-[4-[4-(4-hydroxybutoxy)phenyl]piperidin-1-yl]benzonitrile
CID 168992677

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-nitrobenzonitrile?
The IUPAC name of 4-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-nitrobenzonitrile (CID 75425353) is 4-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-nitrobenzonitrile.
What is the SMILES notation for 4-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-nitrobenzonitrile?
The canonical SMILES for 4-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-nitrobenzonitrile is N#Cc1ccc(N2CCC(c3ccc(O)cc3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-nitrobenzonitrile?
The InChIKey is KNMYCBZSODEUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c19-12-15-1-4-16(11-18(15)21(23)24)20-9-7-14(8-10-20)13-2-5-17(22)6-3-13/h1-6,11,14,22H,7-10H2.
What are the key properties of 4-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-nitrobenzonitrile?
4-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-nitrobenzonitrile has a molecular weight of 323.35 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-nitrobenzonitrile is sourced from PubChem (CID 75425353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).