cis-(1R,2S)-N-cyclooctyl-N-methyl-2-nitrocyclopropane-1-carboxamide

C13H22N2O3 — CID 96998079

IUPACcis-(1R,2S)-N-cyclooctyl-N-methyl-2-nitrocyclopropane-1-carboxamide
SMILESCN(C(=O)[C@@H]1C[C@@H]1[N+](=O)[O-])C1CCCCCCC1
InChIInChI=1S/C13H22N2O3/c1-14(10-7-5-3-2-4-6-8-10)13(16)11-9-12(11)15(17)18/h10-12H,2-9H2,1H3/t11-,12+/m1/s1
InChIKeyGDHBNCCTDYJSQK-NEPJUHHUSA-N
MW254.33 g/mol
LogP2.22
Rot. Bonds3

About cis-(1R,2S)-N-cyclooctyl-N-methyl-2-nitrocyclopropane-1-carboxamide

cis-(1R,2S)-N-cyclooctyl-N-methyl-2-nitrocyclopropane-1-carboxamide (PubChem CID 96998079) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is cis-(1R,2S)-N-cyclooctyl-N-methyl-2-nitrocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-cyclooctyl-N-methyl-2-nitrocyclopropane-1-carboxamide
PubChem CID96998079
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Namecis-(1R,2S)-N-cyclooctyl-N-methyl-2-nitrocyclopropane-1-carboxamide
SMILESCN(C(=O)[C@@H]1C[C@@H]1[N+](=O)[O-])C1CCCCCCC1
InChIInChI=1S/C13H22N2O3/c1-14(10-7-5-3-2-4-6-8-10)13(16)11-9-12(11)15(17)18/h10-12H,2-9H2,1H3/t11-,12+/m1/s1
InChIKeyGDHBNCCTDYJSQK-NEPJUHHUSA-N
XLogP2.22
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.22
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-[cyclohexyl(methyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103977670
2-[cyclobutyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 115730407
N-cyclohexyl-2-[(cyclohexylamino)methyl]-N-methylcyclohexane-1-carboxamide
CID 146867434
2-[cyclopropyl(methyl)carbamoyl]cyclopropane-1-carboxylate
CID 18434341
trans-methyl (1R,2R)-2-nitrocyclopropane-1-carboxylate
CID 39870404
4-[cycloheptyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63784841
3-amino-N-cyclooctyl-N-methylcyclopentane-1-carboxamide
CID 119763854
1-cyclooctyl-1-methylurea
CID 126989312
cis-(1S,2R)-2-[cyclopropyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 93311623
N-ethyl-2-nitro-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
CID 78888327
N-methyl-N-(1-methylsulfanyl-2-nitroethenyl)cyclohexanamine
CID 69073431
(2S,4S)-N-cycloheptyl-N,2-dimethylpiperidine-4-carboxamide
CID 120619148

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-cyclooctyl-N-methyl-2-nitrocyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-cyclooctyl-N-methyl-2-nitrocyclopropane-1-carboxamide (CID 96998079) is cis-(1R,2S)-N-cyclooctyl-N-methyl-2-nitrocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-cyclooctyl-N-methyl-2-nitrocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-cyclooctyl-N-methyl-2-nitrocyclopropane-1-carboxamide is CN(C(=O)[C@@H]1C[C@@H]1[N+](=O)[O-])C1CCCCCCC1.
What is the InChIKey of cis-(1R,2S)-N-cyclooctyl-N-methyl-2-nitrocyclopropane-1-carboxamide?
The InChIKey is GDHBNCCTDYJSQK-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-14(10-7-5-3-2-4-6-8-10)13(16)11-9-12(11)15(17)18/h10-12H,2-9H2,1H3/t11-,12+/m1/s1.
What are the key properties of cis-(1R,2S)-N-cyclooctyl-N-methyl-2-nitrocyclopropane-1-carboxamide?
cis-(1R,2S)-N-cyclooctyl-N-methyl-2-nitrocyclopropane-1-carboxamide has a molecular weight of 254.33 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-cyclooctyl-N-methyl-2-nitrocyclopropane-1-carboxamide is sourced from PubChem (CID 96998079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).