trans-(1R,2R)-2-N-(2-methyl-6-nitrophenyl)cyclohexane-1,2-diamine

C13H19N3O2 — CID 102738826

IUPACtrans-(1R,2R)-2-N-(2-methyl-6-nitrophenyl)cyclohexane-1,2-diamine
SMILESCc1cccc([N+](=O)[O-])c1N[C@@H]1CCCC[C@H]1N
InChIInChI=1S/C13H19N3O2/c1-9-5-4-8-12(16(17)18)13(9)15-11-7-3-2-6-10(11)14/h4-5,8,10-11,15H,2-3,6-7,14H2,1H3/t10-,11-/m1/s1
InChIKeyZWLPANGNVZSKDB-GHMZBOCLSA-N
MW249.31 g/mol
LogP2.59
Rot. Bonds3

About trans-(1R,2R)-2-N-(2-methyl-6-nitrophenyl)cyclohexane-1,2-diamine

trans-(1R,2R)-2-N-(2-methyl-6-nitrophenyl)cyclohexane-1,2-diamine (PubChem CID 102738826) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is trans-(1R,2R)-2-N-(2-methyl-6-nitrophenyl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1R,2R)-2-N-(2-methyl-6-nitrophenyl)cyclohexane-1,2-diamine
PubChem CID102738826
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Nametrans-(1R,2R)-2-N-(2-methyl-6-nitrophenyl)cyclohexane-1,2-diamine
SMILESCc1cccc([N+](=O)[O-])c1N[C@@H]1CCCC[C@H]1N
InChIInChI=1S/C13H19N3O2/c1-9-5-4-8-12(16(17)18)13(9)15-11-7-3-2-6-10(11)14/h4-5,8,10-11,15H,2-3,6-7,14H2,1H3/t10-,11-/m1/s1
InChIKeyZWLPANGNVZSKDB-GHMZBOCLSA-N
XLogP2.59
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-N-(2-methyl-3-nitrophenyl)cycloheptane-1,2-diamine
CID 55167647
trans-(1R,2R)-2-N-(3-methyl-4-nitrophenyl)cyclohexane-1,2-diamine
CID 93453599
1-N-(4-methyl-3-nitrophenyl)cyclopentane-1,2-diamine
CID 63252271
N-(2-methyl-6-nitrophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine
CID 133364588
2-N-(3-nitro-2-pyridinyl)cyclohexane-1,2-diamine
CID 54904971
2-N-(5-methyl-4-nitro-2-pyridinyl)cyclohexane-1,2-diamine
CID 83271432
3-(2-methyl-6-nitroanilino)cyclohexane-1-carboxylic acid
CID 115551068
N-(3,4-dimethylcyclohexyl)-2-methyl-6-nitroaniline
CID 115551488
2-[(2-methyl-6-nitroanilino)methyl]cyclohexan-1-ol
CID 79003012
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
cis-(1R,2S)-2-N-(2,4-dinitrophenyl)cyclohexane-1,2-diamine
CID 40507750

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-N-(2-methyl-6-nitrophenyl)cyclohexane-1,2-diamine?
The IUPAC name of trans-(1R,2R)-2-N-(2-methyl-6-nitrophenyl)cyclohexane-1,2-diamine (CID 102738826) is trans-(1R,2R)-2-N-(2-methyl-6-nitrophenyl)cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1R,2R)-2-N-(2-methyl-6-nitrophenyl)cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1R,2R)-2-N-(2-methyl-6-nitrophenyl)cyclohexane-1,2-diamine is Cc1cccc([N+](=O)[O-])c1N[C@@H]1CCCC[C@H]1N.
What is the InChIKey of trans-(1R,2R)-2-N-(2-methyl-6-nitrophenyl)cyclohexane-1,2-diamine?
The InChIKey is ZWLPANGNVZSKDB-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9-5-4-8-12(16(17)18)13(9)15-11-7-3-2-6-10(11)14/h4-5,8,10-11,15H,2-3,6-7,14H2,1H3/t10-,11-/m1/s1.
What are the key properties of trans-(1R,2R)-2-N-(2-methyl-6-nitrophenyl)cyclohexane-1,2-diamine?
trans-(1R,2R)-2-N-(2-methyl-6-nitrophenyl)cyclohexane-1,2-diamine has a molecular weight of 249.31 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-N-(2-methyl-6-nitrophenyl)cyclohexane-1,2-diamine is sourced from PubChem (CID 102738826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).