4-N-methyl-4-N-(3-nitro-2-pyridinyl)cyclohexane-1,4-diamine

C12H18N4O2 — CID 79115640

IUPAC4-N-methyl-4-N-(3-nitro-2-pyridinyl)cyclohexane-1,4-diamine
SMILESCN(c1ncccc1[N+](=O)[O-])C1CCC(N)CC1
InChIInChI=1S/C12H18N4O2/c1-15(10-6-4-9(13)5-7-10)12-11(16(17)18)3-2-8-14-12/h2-3,8-10H,4-7,13H2,1H3
InChIKeyXLORVFUBSODCIO-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.70
Rot. Bonds3

About 4-N-methyl-4-N-(3-nitro-2-pyridinyl)cyclohexane-1,4-diamine

4-N-methyl-4-N-(3-nitro-2-pyridinyl)cyclohexane-1,4-diamine (PubChem CID 79115640) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-N-methyl-4-N-(3-nitro-2-pyridinyl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-methyl-4-N-(3-nitro-2-pyridinyl)cyclohexane-1,4-diamine
PubChem CID79115640
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name4-N-methyl-4-N-(3-nitro-2-pyridinyl)cyclohexane-1,4-diamine
SMILESCN(c1ncccc1[N+](=O)[O-])C1CCC(N)CC1
InChIInChI=1S/C12H18N4O2/c1-15(10-6-4-9(13)5-7-10)12-11(16(17)18)3-2-8-14-12/h2-3,8-10H,4-7,13H2,1H3
InChIKeyXLORVFUBSODCIO-UHFFFAOYSA-N
XLogP1.70
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-4-N-(3-nitro-2-pyridinyl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-methyl-4-N-(3-nitro-2-pyridinyl)cyclohexane-1,4-diamine (CID 79115640) is 4-N-methyl-4-N-(3-nitro-2-pyridinyl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-methyl-4-N-(3-nitro-2-pyridinyl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-methyl-4-N-(3-nitro-2-pyridinyl)cyclohexane-1,4-diamine is CN(c1ncccc1[N+](=O)[O-])C1CCC(N)CC1.
What is the InChIKey of 4-N-methyl-4-N-(3-nitro-2-pyridinyl)cyclohexane-1,4-diamine?
The InChIKey is XLORVFUBSODCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-15(10-6-4-9(13)5-7-10)12-11(16(17)18)3-2-8-14-12/h2-3,8-10H,4-7,13H2,1H3.
What are the key properties of 4-N-methyl-4-N-(3-nitro-2-pyridinyl)cyclohexane-1,4-diamine?
4-N-methyl-4-N-(3-nitro-2-pyridinyl)cyclohexane-1,4-diamine has a molecular weight of 250.30 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-4-N-(3-nitro-2-pyridinyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 79115640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).