1-(cyclohexylmethyl)-2,4-dimethyl-3-nitropyrrole

C13H20N2O2 — CID 174816026

IUPAC1-(cyclohexylmethyl)-2,4-dimethyl-3-nitropyrrole
SMILESCc1cn(CC2CCCCC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O2/c1-10-8-14(11(2)13(10)15(16)17)9-12-6-4-3-5-7-12/h8,12H,3-7,9H2,1-2H3
InChIKeySSOZBBQZNIUCKL-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.59
Rot. Bonds3

About 1-(cyclohexylmethyl)-2,4-dimethyl-3-nitropyrrole

1-(cyclohexylmethyl)-2,4-dimethyl-3-nitropyrrole (PubChem CID 174816026) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-2,4-dimethyl-3-nitropyrrole.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-2,4-dimethyl-3-nitropyrrole
PubChem CID174816026
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-(cyclohexylmethyl)-2,4-dimethyl-3-nitropyrrole
SMILESCc1cn(CC2CCCCC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O2/c1-10-8-14(11(2)13(10)15(16)17)9-12-6-4-3-5-7-12/h8,12H,3-7,9H2,1-2H3
InChIKeySSOZBBQZNIUCKL-UHFFFAOYSA-N
XLogP3.59
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.59
H-Bond Donors ≤ 50
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-bromo-1-(cyclopentylmethyl)-4-nitroimidazole
CID 167328065
1-(cyclohexylmethyl)-3-methyl-4-nitropyrazole;1-(cyclohexylmethyl)-5-methyl-4-nitropyrazole
CID 159686175
5-amino-1-(cyclopentylmethyl)-4-methylpyridin-2-one
CID 79355013
1-(cyclopentylmethyl)-5-methylpyridin-2-one
CID 167142146
1-(cyclohexylmethyl)-5-nitropyrrolo[2,3-b]pyridine
CID 90152555
1-(cyclopentylmethyl)-3-methylpyridin-2-one
CID 115746868
1-(cyclohexylmethyl)-N-cyclopropyl-2-methylpyrrole-3-sulfonamide
CID 70869087
1-(cyclohexylmethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345737
trans-(1S,2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)cyclohexan-1-ol
CID 102732374
2-bromo-1-(cyclopropylmethyl)-4-nitroimidazole
CID 167328062
5-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazole
CID 153281740
1-(cyclohexylmethyl)-3-methyl-6-(4-methylphenyl)pyrrolo[2,3-b]pyridine
CID 143003064

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-2,4-dimethyl-3-nitropyrrole?
The IUPAC name of 1-(cyclohexylmethyl)-2,4-dimethyl-3-nitropyrrole (CID 174816026) is 1-(cyclohexylmethyl)-2,4-dimethyl-3-nitropyrrole.
What is the SMILES notation for 1-(cyclohexylmethyl)-2,4-dimethyl-3-nitropyrrole?
The canonical SMILES for 1-(cyclohexylmethyl)-2,4-dimethyl-3-nitropyrrole is Cc1cn(CC2CCCCC2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-(cyclohexylmethyl)-2,4-dimethyl-3-nitropyrrole?
The InChIKey is SSOZBBQZNIUCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-10-8-14(11(2)13(10)15(16)17)9-12-6-4-3-5-7-12/h8,12H,3-7,9H2,1-2H3.
What are the key properties of 1-(cyclohexylmethyl)-2,4-dimethyl-3-nitropyrrole?
1-(cyclohexylmethyl)-2,4-dimethyl-3-nitropyrrole has a molecular weight of 236.31 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-2,4-dimethyl-3-nitropyrrole is sourced from PubChem (CID 174816026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).