2-[(3-bromo-5-nitro-4-pyridinyl)-methylamino]cyclohexan-1-ol

C12H16BrN3O3 — CID 103519756

IUPAC2-[(3-bromo-5-nitro-4-pyridinyl)-methylamino]cyclohexan-1-ol
SMILESCN(c1c(Br)cncc1[N+](=O)[O-])C1CCCCC1O
InChIInChI=1S/C12H16BrN3O3/c1-15(9-4-2-3-5-11(9)17)12-8(13)6-14-7-10(12)16(18)19/h6-7,9,11,17H,2-5H2,1H3
InChIKeyBTPDGESWGCEWRG-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.49
Rot. Bonds3

About 2-[(3-bromo-5-nitro-4-pyridinyl)-methylamino]cyclohexan-1-ol

2-[(3-bromo-5-nitro-4-pyridinyl)-methylamino]cyclohexan-1-ol (PubChem CID 103519756) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is 2-[(3-bromo-5-nitro-4-pyridinyl)-methylamino]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[(3-bromo-5-nitro-4-pyridinyl)-methylamino]cyclohexan-1-ol
PubChem CID103519756
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Name2-[(3-bromo-5-nitro-4-pyridinyl)-methylamino]cyclohexan-1-ol
SMILESCN(c1c(Br)cncc1[N+](=O)[O-])C1CCCCC1O
InChIInChI=1S/C12H16BrN3O3/c1-15(9-4-2-3-5-11(9)17)12-8(13)6-14-7-10(12)16(18)19/h6-7,9,11,17H,2-5H2,1H3
InChIKeyBTPDGESWGCEWRG-UHFFFAOYSA-N
XLogP2.49
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.49
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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Related Compounds

N-[2-(aminomethyl)cyclopentyl]-3-bromo-N-ethyl-5-nitropyridin-4-amine
CID 103519630
6-[(2-hydroxycyclohexyl)-methylamino]-5-nitropyridine-3-carboxylic acid
CID 102632500
2-(N-methyl-2,4-dinitroanilino)cyclohexan-1-ol
CID 102636088
2-(N,5-dimethyl-2-nitroanilino)cyclohexan-1-ol
CID 102635912
2-[[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-4-yl]-methylamino]ethanol
CID 133437585
3-[(3-bromo-5-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol
CID 103519732
N-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-2-nitrobenzenesulfonamide
CID 19916369
2-[(3,5-dibromo-2-pyridinyl)-methylamino]cyclohexan-1-ol
CID 102635970
4-[[(1R,2R)-2-hydroxycyclohexyl]-methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 86801776
3-bromo-N-[[1-(dimethylamino)cyclopentyl]methyl]-5-nitropyridin-4-amine
CID 103877913
2-[methyl-[5-(methylamino)-3-pyridinyl]amino]cyclohexan-1-ol
CID 102640159
4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]cyclohexan-1-ol
CID 106130057

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-nitro-4-pyridinyl)-methylamino]cyclohexan-1-ol?
The IUPAC name of 2-[(3-bromo-5-nitro-4-pyridinyl)-methylamino]cyclohexan-1-ol (CID 103519756) is 2-[(3-bromo-5-nitro-4-pyridinyl)-methylamino]cyclohexan-1-ol.
What is the SMILES notation for 2-[(3-bromo-5-nitro-4-pyridinyl)-methylamino]cyclohexan-1-ol?
The canonical SMILES for 2-[(3-bromo-5-nitro-4-pyridinyl)-methylamino]cyclohexan-1-ol is CN(c1c(Br)cncc1[N+](=O)[O-])C1CCCCC1O.
What is the InChIKey of 2-[(3-bromo-5-nitro-4-pyridinyl)-methylamino]cyclohexan-1-ol?
The InChIKey is BTPDGESWGCEWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-15(9-4-2-3-5-11(9)17)12-8(13)6-14-7-10(12)16(18)19/h6-7,9,11,17H,2-5H2,1H3.
What are the key properties of 2-[(3-bromo-5-nitro-4-pyridinyl)-methylamino]cyclohexan-1-ol?
2-[(3-bromo-5-nitro-4-pyridinyl)-methylamino]cyclohexan-1-ol has a molecular weight of 330.18 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-nitro-4-pyridinyl)-methylamino]cyclohexan-1-ol is sourced from PubChem (CID 103519756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).