4-(4-hydroxy-3-methylpiperidin-1-yl)-2-nitrobenzonitrile

C13H15N3O3 — CID 114678522

IUPAC4-(4-hydroxy-3-methylpiperidin-1-yl)-2-nitrobenzonitrile
SMILESCC1CN(c2ccc(C#N)c([N+](=O)[O-])c2)CCC1O
InChIInChI=1S/C13H15N3O3/c1-9-8-15(5-4-13(9)17)11-3-2-10(7-14)12(6-11)16(18)19/h2-3,6,9,13,17H,4-5,8H2,1H3
InChIKeySWPZFLUCBDVYDM-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.67
Rot. Bonds2

About 4-(4-hydroxy-3-methylpiperidin-1-yl)-2-nitrobenzonitrile

4-(4-hydroxy-3-methylpiperidin-1-yl)-2-nitrobenzonitrile (PubChem CID 114678522) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-(4-hydroxy-3-methylpiperidin-1-yl)-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-(4-hydroxy-3-methylpiperidin-1-yl)-2-nitrobenzonitrile
PubChem CID114678522
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name4-(4-hydroxy-3-methylpiperidin-1-yl)-2-nitrobenzonitrile
SMILESCC1CN(c2ccc(C#N)c([N+](=O)[O-])c2)CCC1O
InChIInChI=1S/C13H15N3O3/c1-9-8-15(5-4-13(9)17)11-3-2-10(7-14)12(6-11)16(18)19/h2-3,6,9,13,17H,4-5,8H2,1H3
InChIKeySWPZFLUCBDVYDM-UHFFFAOYSA-N
XLogP1.67
TPSA90.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.67
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

6-(4-hydroxy-3-methylpiperidin-1-yl)-3-nitropyridine-2-carbonitrile
CID 103473000
4-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 75425353
5-(3-methylpiperazin-1-yl)-2-nitrobenzonitrile
CID 115500018
2-(4-hydroxy-3-methylpiperidin-1-yl)-5-methylbenzonitrile
CID 107927910
2-nitro-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzonitrile
CID 115501200
4-methylbenzenesulfonic acid;2-nitro-4-piperidin-1-ylbenzonitrile
CID 123327911
2-[1-(3-cyano-4-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 115499938
5-(4-aminopiperidin-1-yl)-2-nitrobenzonitrile
CID 115500461
(3aS,6aR)-2-(4-cyano-3-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063085
5-[4-(aminomethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500483
1-(4-cyano-3-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318429
1-(3-cyano-4-nitrophenyl)-3-methylpiperidine-2-carboxylic acid
CID 107070169

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-3-methylpiperidin-1-yl)-2-nitrobenzonitrile?
The IUPAC name of 4-(4-hydroxy-3-methylpiperidin-1-yl)-2-nitrobenzonitrile (CID 114678522) is 4-(4-hydroxy-3-methylpiperidin-1-yl)-2-nitrobenzonitrile.
What is the SMILES notation for 4-(4-hydroxy-3-methylpiperidin-1-yl)-2-nitrobenzonitrile?
The canonical SMILES for 4-(4-hydroxy-3-methylpiperidin-1-yl)-2-nitrobenzonitrile is CC1CN(c2ccc(C#N)c([N+](=O)[O-])c2)CCC1O.
What is the InChIKey of 4-(4-hydroxy-3-methylpiperidin-1-yl)-2-nitrobenzonitrile?
The InChIKey is SWPZFLUCBDVYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-9-8-15(5-4-13(9)17)11-3-2-10(7-14)12(6-11)16(18)19/h2-3,6,9,13,17H,4-5,8H2,1H3.
What are the key properties of 4-(4-hydroxy-3-methylpiperidin-1-yl)-2-nitrobenzonitrile?
4-(4-hydroxy-3-methylpiperidin-1-yl)-2-nitrobenzonitrile has a molecular weight of 261.28 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-3-methylpiperidin-1-yl)-2-nitrobenzonitrile is sourced from PubChem (CID 114678522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).