4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]cyclohexan-1-ol

C12H16BrN3O3 — CID 106130057

IUPAC4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cncc(Br)c1NCC1CCC(O)CC1
InChIInChI=1S/C12H16BrN3O3/c13-10-6-14-7-11(16(18)19)12(10)15-5-8-1-3-9(17)4-2-8/h6-9,17H,1-5H2,(H,14,15)
InChIKeyMKPWDPYLZMXJEU-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.72
Rot. Bonds4

About 4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]cyclohexan-1-ol

4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]cyclohexan-1-ol (PubChem CID 106130057) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is 4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]cyclohexan-1-ol
PubChem CID106130057
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Name4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cncc(Br)c1NCC1CCC(O)CC1
InChIInChI=1S/C12H16BrN3O3/c13-10-6-14-7-11(16(18)19)12(10)15-5-8-1-3-9(17)4-2-8/h6-9,17H,1-5H2,(H,14,15)
InChIKeyMKPWDPYLZMXJEU-UHFFFAOYSA-N
XLogP2.72
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.72
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

3-bromo-N-[(4-methylcyclohexyl)methyl]-5-nitropyridin-4-amine
CID 103519370
N'-(3-bromo-5-nitro-4-pyridinyl)-N-cyclopropylethane-1,2-diamine
CID 103519567
N-[2-(4-aminocyclohexyl)oxyethyl]-3-bromo-5-nitropyridin-4-amine
CID 103519602
3-bromo-5-nitro-N-[2-(oxolan-3-yl)ethyl]pyridin-4-amine
CID 113413511
3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol
CID 103877965
3-[[(3-amino-5-bromo-4-pyridinyl)amino]methyl]cyclopentan-1-ol
CID 106119555
4-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol
CID 106130818
5-bromo-4-N-(cyclopropylmethyl)pyridine-3,4-diamine
CID 103517534
3-bromo-5-nitro-N-(2-propan-2-yloxyethyl)pyridin-4-amine
CID 113428729
4-[[(2-amino-5-nitropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
CID 106138501
4-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 106130583
3-bromo-N-[(1-methylcyclopentyl)methyl]-5-nitropyridin-4-amine
CID 103519376

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]cyclohexan-1-ol?
The IUPAC name of 4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]cyclohexan-1-ol (CID 106130057) is 4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]cyclohexan-1-ol?
The canonical SMILES for 4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]cyclohexan-1-ol is O=[N+]([O-])c1cncc(Br)c1NCC1CCC(O)CC1.
What is the InChIKey of 4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]cyclohexan-1-ol?
The InChIKey is MKPWDPYLZMXJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c13-10-6-14-7-11(16(18)19)12(10)15-5-8-1-3-9(17)4-2-8/h6-9,17H,1-5H2,(H,14,15).
What are the key properties of 4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]cyclohexan-1-ol?
4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]cyclohexan-1-ol has a molecular weight of 330.18 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 106130057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).