[1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]cyclohexyl]methanol

C13H18BrN3O3 — CID 104507954

IUPAC[1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]cyclohexyl]methanol
SMILESCc1c([N+](=O)[O-])cnc(NC2(CO)CCCCC2)c1Br
InChIInChI=1S/C13H18BrN3O3/c1-9-10(17(19)20)7-15-12(11(9)14)16-13(8-18)5-3-2-4-6-13/h7,18H,2-6,8H2,1H3,(H,15,16)
InChIKeyLEMWHEBHZXYHLK-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.17
Rot. Bonds4

About [1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]cyclohexyl]methanol

[1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]cyclohexyl]methanol (PubChem CID 104507954) has the molecular formula C13H18BrN3O3 and a molecular weight of 344.21 g/mol. Its IUPAC name is [1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]cyclohexyl]methanol.

Molecular Properties

Compound Name[1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]cyclohexyl]methanol
PubChem CID104507954
Molecular FormulaC13H18BrN3O3
Molecular Weight344.21 g/mol
Exact Mass343.05
IUPAC Name[1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]cyclohexyl]methanol
SMILESCc1c([N+](=O)[O-])cnc(NC2(CO)CCCCC2)c1Br
InChIInChI=1S/C13H18BrN3O3/c1-9-10(17(19)20)7-15-12(11(9)14)16-13(8-18)5-3-2-4-6-13/h7,18H,2-6,8H2,1H3,(H,15,16)
InChIKeyLEMWHEBHZXYHLK-UHFFFAOYSA-N
XLogP3.17
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.17
H-Bond Donors ≤ 52
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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Related Compounds

[1-[(5-methyl-3-nitro-2-pyridinyl)amino]cyclobutyl]methanol
CID 115731868
N-[1-(aminomethyl)-2-methylcyclohexyl]-3-bromo-4-methyl-5-nitropyridin-2-amine
CID 104508300
[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclopentyl]methanol
CID 114043278
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propanoic acid
CID 104507410
3-bromo-N-[(1-ethylcyclopropyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 104576465
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 113420641
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylbutan-1-ol
CID 104576427
6-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol
CID 104576591
3-bromo-4-methyl-5-nitro-N-(2-piperidin-1-ylethyl)pyridin-2-amine
CID 104507908
[1-[[5-bromo-6-(methylamino)pyrimidin-4-yl]amino]cyclohexyl]methanol
CID 114072202
[1-[(3-nitro-2-pyridinyl)amino]cyclobutyl]methanol
CID 115731831
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol
CID 104858447

Frequently Asked Questions

What is the IUPAC name of [1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]cyclohexyl]methanol?
The IUPAC name of [1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]cyclohexyl]methanol (CID 104507954) is [1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]cyclohexyl]methanol.
What is the SMILES notation for [1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]cyclohexyl]methanol?
The canonical SMILES for [1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]cyclohexyl]methanol is Cc1c([N+](=O)[O-])cnc(NC2(CO)CCCCC2)c1Br.
What is the InChIKey of [1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]cyclohexyl]methanol?
The InChIKey is LEMWHEBHZXYHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3/c1-9-10(17(19)20)7-15-12(11(9)14)16-13(8-18)5-3-2-4-6-13/h7,18H,2-6,8H2,1H3,(H,15,16).
What are the key properties of [1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]cyclohexyl]methanol?
[1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]cyclohexyl]methanol has a molecular weight of 344.21 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]cyclohexyl]methanol is sourced from PubChem (CID 104507954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).