[3-[[(6-chloro-3-nitro-2-pyridinyl)amino]methyl]phenyl]methanol

C13H12ClN3O3 — CID 106197113

IUPAC[3-[[(6-chloro-3-nitro-2-pyridinyl)amino]methyl]phenyl]methanol
SMILESO=[N+]([O-])c1ccc(Cl)nc1NCc1cccc(CO)c1
InChIInChI=1S/C13H12ClN3O3/c14-12-5-4-11(17(19)20)13(16-12)15-7-9-2-1-3-10(6-9)8-18/h1-6,18H,7-8H2,(H,15,16)
InChIKeyXZCWWPLJMBLLTQ-UHFFFAOYSA-N
MW293.71 g/mol
LogP2.75
Rot. Bonds5

About [3-[[(6-chloro-3-nitro-2-pyridinyl)amino]methyl]phenyl]methanol

[3-[[(6-chloro-3-nitro-2-pyridinyl)amino]methyl]phenyl]methanol (PubChem CID 106197113) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is [3-[[(6-chloro-3-nitro-2-pyridinyl)amino]methyl]phenyl]methanol.

Molecular Properties

Compound Name[3-[[(6-chloro-3-nitro-2-pyridinyl)amino]methyl]phenyl]methanol
PubChem CID106197113
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Name[3-[[(6-chloro-3-nitro-2-pyridinyl)amino]methyl]phenyl]methanol
SMILESO=[N+]([O-])c1ccc(Cl)nc1NCc1cccc(CO)c1
InChIInChI=1S/C13H12ClN3O3/c14-12-5-4-11(17(19)20)13(16-12)15-7-9-2-1-3-10(6-9)8-18/h1-6,18H,7-8H2,(H,15,16)
InChIKeyXZCWWPLJMBLLTQ-UHFFFAOYSA-N
XLogP2.75
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
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-3-nitro-N-(pyridin-3-ylmethyl)pyridin-2-amine
CID 24904008
[3-[[(3-amino-6-chloro-2-pyridinyl)amino]methyl]phenyl]methanol
CID 107231936
N-[(3-chlorophenyl)methyl]-6-hydrazinyl-3-nitropyridin-2-amine
CID 80919615
[3-[(2-nitroanilino)methyl]phenyl]methanol
CID 63312075
N-(1,3-benzothiazol-6-ylmethyl)-6-chloro-3-nitropyridin-2-amine
CID 87228724
3-[(6-chloro-3-nitro-2-pyridinyl)amino]-2-hydroxypropanamide
CID 106178690
6-chloro-N-(2,2-dimethylpropyl)-3-nitropyridin-2-amine
CID 61167871
6-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]-3-nitropyridin-2-amine
CID 103293213
6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine
CID 55037654
3-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]benzonitrile
CID 81138714
6-N-ethyl-2-N-[(3-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine
CID 80771439
N-but-3-enyl-6-chloro-3-nitropyridin-2-amine
CID 106196186

Frequently Asked Questions

What is the IUPAC name of [3-[[(6-chloro-3-nitro-2-pyridinyl)amino]methyl]phenyl]methanol?
The IUPAC name of [3-[[(6-chloro-3-nitro-2-pyridinyl)amino]methyl]phenyl]methanol (CID 106197113) is [3-[[(6-chloro-3-nitro-2-pyridinyl)amino]methyl]phenyl]methanol.
What is the SMILES notation for [3-[[(6-chloro-3-nitro-2-pyridinyl)amino]methyl]phenyl]methanol?
The canonical SMILES for [3-[[(6-chloro-3-nitro-2-pyridinyl)amino]methyl]phenyl]methanol is O=[N+]([O-])c1ccc(Cl)nc1NCc1cccc(CO)c1.
What is the InChIKey of [3-[[(6-chloro-3-nitro-2-pyridinyl)amino]methyl]phenyl]methanol?
The InChIKey is XZCWWPLJMBLLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c14-12-5-4-11(17(19)20)13(16-12)15-7-9-2-1-3-10(6-9)8-18/h1-6,18H,7-8H2,(H,15,16).
What are the key properties of [3-[[(6-chloro-3-nitro-2-pyridinyl)amino]methyl]phenyl]methanol?
[3-[[(6-chloro-3-nitro-2-pyridinyl)amino]methyl]phenyl]methanol has a molecular weight of 293.71 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(6-chloro-3-nitro-2-pyridinyl)amino]methyl]phenyl]methanol is sourced from PubChem (CID 106197113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).