1-[(1R)-1-methylcyclohex-2-en-1-yl]-3,5-dinitrobenzene

C13H14N2O4 — CID 167337487

IUPAC1-[(1R)-1-methylcyclohex-2-en-1-yl]-3,5-dinitrobenzene
SMILESC[C@]1(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C=CCCC1
InChIInChI=1S/C13H14N2O4/c1-13(5-3-2-4-6-13)10-7-11(14(16)17)9-12(8-10)15(18)19/h3,5,7-9H,2,4,6H2,1H3/t13-/m0/s1
InChIKeyQKMWFKLNDGFOQW-ZDUSSCGKSA-N
MW262.26 g/mol
LogP3.50
Rot. Bonds3

About 1-[(1R)-1-methylcyclohex-2-en-1-yl]-3,5-dinitrobenzene

1-[(1R)-1-methylcyclohex-2-en-1-yl]-3,5-dinitrobenzene (PubChem CID 167337487) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 1-[(1R)-1-methylcyclohex-2-en-1-yl]-3,5-dinitrobenzene.

Molecular Properties

Compound Name1-[(1R)-1-methylcyclohex-2-en-1-yl]-3,5-dinitrobenzene
PubChem CID167337487
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name1-[(1R)-1-methylcyclohex-2-en-1-yl]-3,5-dinitrobenzene
SMILESC[C@]1(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C=CCCC1
InChIInChI=1S/C13H14N2O4/c1-13(5-3-2-4-6-13)10-7-11(14(16)17)9-12(8-10)15(18)19/h3,5,7-9H,2,4,6H2,1H3/t13-/m0/s1
InChIKeyQKMWFKLNDGFOQW-ZDUSSCGKSA-N
XLogP3.50
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-difluoro-5-[(1R)-1-methylcyclohex-2-en-1-yl]benzene
CID 169282398
2-fluoro-5-[(1R)-1-methylcyclohept-2-en-1-yl]benzonitrile
CID 169282463
(1-nitrocyclohex-2-en-1-yl)benzene
CID 10822018
3-chloro-3-(3,5-dinitrophenyl)diazirine
CID 10444433
cadmium(2+);5-nitrobenzene-1,3-dicarboxylate
CID 175010901
bis(propan-1-amine);1,3,5-trinitrobenzene
CID 71444758
4,4-dimethyl-7-nitro-2,3-dihydro-1H-naphthalene
CID 13463290
[1-(3-nitrophenyl)cyclopropyl]methanol
CID 131010152
cyclohexene;4-nitrobenzene-1,2-diol
CID 174564201
1-N-methyl-3-N-(1-methylcyclopentyl)-5-nitrobenzene-1,3-diamine
CID 80841904
15,16-dimethyl-6,13-dinitrotricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene
CID 11727129
lithium (3,5-dinitrophenyl)azanide
CID 139243768

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-methylcyclohex-2-en-1-yl]-3,5-dinitrobenzene?
The IUPAC name of 1-[(1R)-1-methylcyclohex-2-en-1-yl]-3,5-dinitrobenzene (CID 167337487) is 1-[(1R)-1-methylcyclohex-2-en-1-yl]-3,5-dinitrobenzene.
What is the SMILES notation for 1-[(1R)-1-methylcyclohex-2-en-1-yl]-3,5-dinitrobenzene?
The canonical SMILES for 1-[(1R)-1-methylcyclohex-2-en-1-yl]-3,5-dinitrobenzene is C[C@]1(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C=CCCC1.
What is the InChIKey of 1-[(1R)-1-methylcyclohex-2-en-1-yl]-3,5-dinitrobenzene?
The InChIKey is QKMWFKLNDGFOQW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-13(5-3-2-4-6-13)10-7-11(14(16)17)9-12(8-10)15(18)19/h3,5,7-9H,2,4,6H2,1H3/t13-/m0/s1.
What are the key properties of 1-[(1R)-1-methylcyclohex-2-en-1-yl]-3,5-dinitrobenzene?
1-[(1R)-1-methylcyclohex-2-en-1-yl]-3,5-dinitrobenzene has a molecular weight of 262.26 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-methylcyclohex-2-en-1-yl]-3,5-dinitrobenzene is sourced from PubChem (CID 167337487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).