cis-(1R,2S)-2-N-(2,4-dinitrophenyl)cyclohexane-1,2-diamine

C12H16N4O4 — CID 40507750

IUPACcis-(1R,2S)-2-N-(2,4-dinitrophenyl)cyclohexane-1,2-diamine
SMILESN[C@@H]1CCCC[C@@H]1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O4/c13-9-3-1-2-4-10(9)14-11-6-5-8(15(17)18)7-12(11)16(19)20/h5-7,9-10,14H,1-4,13H2/t9-,10+/m1/s1
InChIKeyJXBSDLZLJPIEJN-ZJUUUORDSA-N
MW280.28 g/mol
LogP2.18
Rot. Bonds4

About cis-(1R,2S)-2-N-(2,4-dinitrophenyl)cyclohexane-1,2-diamine

cis-(1R,2S)-2-N-(2,4-dinitrophenyl)cyclohexane-1,2-diamine (PubChem CID 40507750) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is cis-(1R,2S)-2-N-(2,4-dinitrophenyl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Namecis-(1R,2S)-2-N-(2,4-dinitrophenyl)cyclohexane-1,2-diamine
PubChem CID40507750
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Namecis-(1R,2S)-2-N-(2,4-dinitrophenyl)cyclohexane-1,2-diamine
SMILESN[C@@H]1CCCC[C@@H]1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O4/c13-9-3-1-2-4-10(9)14-11-6-5-8(15(17)18)7-12(11)16(19)20/h5-7,9-10,14H,1-4,13H2/t9-,10+/m1/s1
InChIKeyJXBSDLZLJPIEJN-ZJUUUORDSA-N
XLogP2.18
TPSA124.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

trans-(1R,2R)-2-N-(2-methyl-4-nitrophenyl)cyclohexane-1,2-diamine
CID 93453752
2-N-(2-methyl-4-nitrophenyl)cyclohexane-1,2-diamine
CID 54905535
N-(2,4-dinitrophenyl)cycloheptanamine
CID 9283016
1-N,3-N-bis(2,4-dinitrophenyl)cyclohexane-1,3-diamine
CID 155539944
2-N-(4-fluoro-5-methoxy-2-nitrophenyl)cyclohexane-1,2-diamine
CID 63597632
1-N-(4-bromo-5-fluoro-2-nitrophenyl)cycloheptane-1,2-diamine
CID 66112453
1-N-(2-methyl-3-nitrophenyl)cycloheptane-1,2-diamine
CID 55167647
trans-(1R,2R)-2-N-(2-fluoro-5-methoxy-4-nitrophenyl)cyclohexane-1,2-diamine
CID 107260556
N-(2,4-dinitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80611481
2-N-(8-nitroisoquinolin-5-yl)cyclohexane-1,2-diamine
CID 61038249
trans-(1R,2R)-2-N-(3-methyl-4-nitrophenyl)cyclohexane-1,2-diamine
CID 93453599
2-(2-methyl-4-nitroanilino)cyclohexan-1-ol
CID 62359446

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-N-(2,4-dinitrophenyl)cyclohexane-1,2-diamine?
The IUPAC name of cis-(1R,2S)-2-N-(2,4-dinitrophenyl)cyclohexane-1,2-diamine (CID 40507750) is cis-(1R,2S)-2-N-(2,4-dinitrophenyl)cyclohexane-1,2-diamine.
What is the SMILES notation for cis-(1R,2S)-2-N-(2,4-dinitrophenyl)cyclohexane-1,2-diamine?
The canonical SMILES for cis-(1R,2S)-2-N-(2,4-dinitrophenyl)cyclohexane-1,2-diamine is N[C@@H]1CCCC[C@@H]1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of cis-(1R,2S)-2-N-(2,4-dinitrophenyl)cyclohexane-1,2-diamine?
The InChIKey is JXBSDLZLJPIEJN-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H16N4O4/c13-9-3-1-2-4-10(9)14-11-6-5-8(15(17)18)7-12(11)16(19)20/h5-7,9-10,14H,1-4,13H2/t9-,10+/m1/s1.
What are the key properties of cis-(1R,2S)-2-N-(2,4-dinitrophenyl)cyclohexane-1,2-diamine?
cis-(1R,2S)-2-N-(2,4-dinitrophenyl)cyclohexane-1,2-diamine has a molecular weight of 280.28 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-N-(2,4-dinitrophenyl)cyclohexane-1,2-diamine is sourced from PubChem (CID 40507750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).