2-[[methyl-(1-methylpiperidin-1-ium-4-yl)azaniumyl]methyl]-4-nitrophenolate

C14H22N3O3+ — CID 7444022

IUPAC2-[[methyl-(1-methylpiperidin-1-ium-4-yl)azaniumyl]methyl]-4-nitrophenolate
SMILESC[NH+]1CCC([NH+](C)Cc2cc([N+](=O)[O-])ccc2[O-])CC1
InChIInChI=1S/C14H21N3O3/c1-15-7-5-12(6-8-15)16(2)10-11-9-13(17(19)20)3-4-14(11)18/h3-4,9,12,18H,5-8,10H2,1-2H3/p+1
InChIKeyRRHCUOXYGYKADY-UHFFFAOYSA-O
MW280.35 g/mol
LogP-1.64
Rot. Bonds4

About 2-[[methyl-(1-methylpiperidin-1-ium-4-yl)azaniumyl]methyl]-4-nitrophenolate

2-[[methyl-(1-methylpiperidin-1-ium-4-yl)azaniumyl]methyl]-4-nitrophenolate (PubChem CID 7444022) has the molecular formula C14H22N3O3+ and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-[[methyl-(1-methylpiperidin-1-ium-4-yl)azaniumyl]methyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[[methyl-(1-methylpiperidin-1-ium-4-yl)azaniumyl]methyl]-4-nitrophenolate
PubChem CID7444022
Molecular FormulaC14H22N3O3+
Molecular Weight280.35 g/mol
Exact Mass280.17
IUPAC Name2-[[methyl-(1-methylpiperidin-1-ium-4-yl)azaniumyl]methyl]-4-nitrophenolate
SMILESC[NH+]1CCC([NH+](C)Cc2cc([N+](=O)[O-])ccc2[O-])CC1
InChIInChI=1S/C14H21N3O3/c1-15-7-5-12(6-8-15)16(2)10-11-9-13(17(19)20)3-4-14(11)18/h3-4,9,12,18H,5-8,10H2,1-2H3/p+1
InChIKeyRRHCUOXYGYKADY-UHFFFAOYSA-O
XLogP-1.64
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 5-1.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[(ethylazaniumyl)methyl]-4-nitrophenolate
CID 7015567
2-[(dimethylamino)methyl]-N,N-dimethyl-4-nitroaniline
CID 69081137
[2-[cyclopropyl(methyl)amino]-5-nitrophenyl]methanol
CID 43265160
2-(chloromethyl)-N-(cyclopropylmethyl)-N-methyl-4-nitroaniline
CID 54884261
2-(bromomethyl)-N-(1-cyclopropylethyl)-N-methyl-4-nitroaniline
CID 107080402
N-[(2-chloro-5-nitrophenyl)methyl]-N-ethylcyclopentanamine
CID 43541101
2-[[cyclopropyl(methyl)amino]methyl]-N-methyl-4-nitroaniline
CID 62183239
[2-[[2-(2-chloro-5-nitroanilino)-2-oxoethyl]amino]phenyl]methyl-cyclohexyl-methylazanium
CID 2420495
[2-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]methanol
CID 43586230
4-nitro-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenolate
CID 7444276
1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene
CID 22217045
1,2-bis(bromomethyl)-4-nitrobenzene;ethane
CID 143301979

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-(1-methylpiperidin-1-ium-4-yl)azaniumyl]methyl]-4-nitrophenolate?
The IUPAC name of 2-[[methyl-(1-methylpiperidin-1-ium-4-yl)azaniumyl]methyl]-4-nitrophenolate (CID 7444022) is 2-[[methyl-(1-methylpiperidin-1-ium-4-yl)azaniumyl]methyl]-4-nitrophenolate.
What is the SMILES notation for 2-[[methyl-(1-methylpiperidin-1-ium-4-yl)azaniumyl]methyl]-4-nitrophenolate?
The canonical SMILES for 2-[[methyl-(1-methylpiperidin-1-ium-4-yl)azaniumyl]methyl]-4-nitrophenolate is C[NH+]1CCC([NH+](C)Cc2cc([N+](=O)[O-])ccc2[O-])CC1.
What is the InChIKey of 2-[[methyl-(1-methylpiperidin-1-ium-4-yl)azaniumyl]methyl]-4-nitrophenolate?
The InChIKey is RRHCUOXYGYKADY-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21N3O3/c1-15-7-5-12(6-8-15)16(2)10-11-9-13(17(19)20)3-4-14(11)18/h3-4,9,12,18H,5-8,10H2,1-2H3/p+1.
What are the key properties of 2-[[methyl-(1-methylpiperidin-1-ium-4-yl)azaniumyl]methyl]-4-nitrophenolate?
2-[[methyl-(1-methylpiperidin-1-ium-4-yl)azaniumyl]methyl]-4-nitrophenolate has a molecular weight of 280.35 g/mol, XLogP of -1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-(1-methylpiperidin-1-ium-4-yl)azaniumyl]methyl]-4-nitrophenolate is sourced from PubChem (CID 7444022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).