cis-(2R,4R)-4-methyl-2-[(1S)-2-nitro-1-(2-nitrophenyl)ethyl]cyclohexan-1-one

C15H18N2O5 — CID 102414735

IUPACcis-(2R,4R)-4-methyl-2-[(1S)-2-nitro-1-(2-nitrophenyl)ethyl]cyclohexan-1-one
SMILESC[C@@H]1CCC(=O)[C@@H]([C@H](C[N+](=O)[O-])c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C15H18N2O5/c1-10-6-7-15(18)12(8-10)13(9-16(19)20)11-4-2-3-5-14(11)17(21)22/h2-5,10,12-13H,6-9H2,1H3/t10-,12-,13-/m1/s1
InChIKeyNGQSXHXDCCJWPN-RAIGVLPGSA-N
MW306.32 g/mol
LogP2.96
Rot. Bonds5

About cis-(2R,4R)-4-methyl-2-[(1S)-2-nitro-1-(2-nitrophenyl)ethyl]cyclohexan-1-one

cis-(2R,4R)-4-methyl-2-[(1S)-2-nitro-1-(2-nitrophenyl)ethyl]cyclohexan-1-one (PubChem CID 102414735) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is cis-(2R,4R)-4-methyl-2-[(1S)-2-nitro-1-(2-nitrophenyl)ethyl]cyclohexan-1-one.

Molecular Properties

Compound Namecis-(2R,4R)-4-methyl-2-[(1S)-2-nitro-1-(2-nitrophenyl)ethyl]cyclohexan-1-one
PubChem CID102414735
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Namecis-(2R,4R)-4-methyl-2-[(1S)-2-nitro-1-(2-nitrophenyl)ethyl]cyclohexan-1-one
SMILESC[C@@H]1CCC(=O)[C@@H]([C@H](C[N+](=O)[O-])c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C15H18N2O5/c1-10-6-7-15(18)12(8-10)13(9-16(19)20)11-4-2-3-5-14(11)17(21)22/h2-5,10,12-13H,6-9H2,1H3/t10-,12-,13-/m1/s1
InChIKeyNGQSXHXDCCJWPN-RAIGVLPGSA-N
XLogP2.96
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.96
H-Bond Donors ≤ 50
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'}

Analyze cis-(2R,4R)-4-methyl-2-[(1S)-2-nitro-1-(2-nitrophenyl)ethyl]cyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(S)-hydroxy-(2-nitrophenyl)methyl]-4-methylcyclohexan-1-one
CID 177401375
(2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]cyclohexan-1-one
CID 101439579
(2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]cyclobutan-1-one
CID 146163495
3-[(1S)-2-nitro-1-phenylethyl]oxan-4-one
CID 174227471
(3S)-2,2-dimethyl-4-nitro-3-(2-nitrophenyl)butanal
CID 125477130
3-methoxy-6-(2-nitro-1-phenylethyl)cyclohex-2-en-1-one
CID 44557188
(2S)-2-[(1R)-2-nitro-1-thiophen-2-ylethyl]cyclohexan-1-one
CID 100981524
(R)-cyclopropyl-(2-nitrophenyl)methanamine;hydrochloride
CID 171198305
cis-(2S,4S)-4-tert-butyl-2-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]cyclohexan-1-one
CID 46243714
2-[2-nitro-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-one
CID 21245993
(1S)-1-cyclopentyl-N-[1-(2-nitrophenyl)ethyl]ethanamine
CID 81385572
4-methyl-N-[(2-nitrophenyl)-(2-oxocyclohexyl)methyl]benzamide
CID 175460308

Frequently Asked Questions

What is the IUPAC name of cis-(2R,4R)-4-methyl-2-[(1S)-2-nitro-1-(2-nitrophenyl)ethyl]cyclohexan-1-one?
The IUPAC name of cis-(2R,4R)-4-methyl-2-[(1S)-2-nitro-1-(2-nitrophenyl)ethyl]cyclohexan-1-one (CID 102414735) is cis-(2R,4R)-4-methyl-2-[(1S)-2-nitro-1-(2-nitrophenyl)ethyl]cyclohexan-1-one.
What is the SMILES notation for cis-(2R,4R)-4-methyl-2-[(1S)-2-nitro-1-(2-nitrophenyl)ethyl]cyclohexan-1-one?
The canonical SMILES for cis-(2R,4R)-4-methyl-2-[(1S)-2-nitro-1-(2-nitrophenyl)ethyl]cyclohexan-1-one is C[C@@H]1CCC(=O)[C@@H]([C@H](C[N+](=O)[O-])c2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of cis-(2R,4R)-4-methyl-2-[(1S)-2-nitro-1-(2-nitrophenyl)ethyl]cyclohexan-1-one?
The InChIKey is NGQSXHXDCCJWPN-RAIGVLPGSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-10-6-7-15(18)12(8-10)13(9-16(19)20)11-4-2-3-5-14(11)17(21)22/h2-5,10,12-13H,6-9H2,1H3/t10-,12-,13-/m1/s1.
What are the key properties of cis-(2R,4R)-4-methyl-2-[(1S)-2-nitro-1-(2-nitrophenyl)ethyl]cyclohexan-1-one?
cis-(2R,4R)-4-methyl-2-[(1S)-2-nitro-1-(2-nitrophenyl)ethyl]cyclohexan-1-one has a molecular weight of 306.32 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,4R)-4-methyl-2-[(1S)-2-nitro-1-(2-nitrophenyl)ethyl]cyclohexan-1-one is sourced from PubChem (CID 102414735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).