1-[[(6-chloro-4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol

C12H16ClN3O3 — CID 113350219

IUPAC1-[[(6-chloro-4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cc(Cl)nc(NCC2(O)CCCCC2)c1
InChIInChI=1S/C12H16ClN3O3/c13-10-6-9(16(18)19)7-11(15-10)14-8-12(17)4-2-1-3-5-12/h6-7,17H,1-5,8H2,(H,14,15)
InChIKeyFCNOTDUGTONEFM-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.75
Rot. Bonds4

About 1-[[(6-chloro-4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol

1-[[(6-chloro-4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol (PubChem CID 113350219) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is 1-[[(6-chloro-4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[[(6-chloro-4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol
PubChem CID113350219
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Name1-[[(6-chloro-4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cc(Cl)nc(NCC2(O)CCCCC2)c1
InChIInChI=1S/C12H16ClN3O3/c13-10-6-9(16(18)19)7-11(15-10)14-8-12(17)4-2-1-3-5-12/h6-7,17H,1-5,8H2,(H,14,15)
InChIKeyFCNOTDUGTONEFM-UHFFFAOYSA-N
XLogP2.75
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-[(1-methoxycyclobutyl)methyl]-4-nitropyridin-2-amine
CID 103989755
6-chloro-N-[(1-cyclopropylcyclopropyl)methyl]-4-nitropyridin-2-amine
CID 103889009
2-chloro-6-[(1-hydroxycyclopentyl)methylamino]pyridine-4-carbonitrile
CID 83076259
2-[(6-chloro-4-nitro-2-pyridinyl)amino]ethanol
CID 103888263
1-[(2-chloro-4-nitroanilino)methyl]cyclopentan-1-ol
CID 61223689
2-[[(6-chloro-4-nitro-2-pyridinyl)amino]methyl]cyclopentan-1-ol
CID 103886515
1-[[(6-chloro-2-pyridinyl)amino]methyl]cyclohexan-1-ol
CID 65109143
1-[[[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol
CID 113401015
1-[[(6-nitroquinolin-2-yl)amino]methyl]cyclobutan-1-ol
CID 115669126
6-[(1-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471774
1-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]cycloheptan-1-ol
CID 80710451
6-chloro-N-(2,2-dimethylcyclohexyl)-4-nitropyridin-2-amine
CID 114070861

Frequently Asked Questions

What is the IUPAC name of 1-[[(6-chloro-4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol?
The IUPAC name of 1-[[(6-chloro-4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol (CID 113350219) is 1-[[(6-chloro-4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[[(6-chloro-4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol?
The canonical SMILES for 1-[[(6-chloro-4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol is O=[N+]([O-])c1cc(Cl)nc(NCC2(O)CCCCC2)c1.
What is the InChIKey of 1-[[(6-chloro-4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol?
The InChIKey is FCNOTDUGTONEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3/c13-10-6-9(16(18)19)7-11(15-10)14-8-12(17)4-2-1-3-5-12/h6-7,17H,1-5,8H2,(H,14,15).
What are the key properties of 1-[[(6-chloro-4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol?
1-[[(6-chloro-4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol has a molecular weight of 285.73 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6-chloro-4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 113350219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).