[(2-chloro-5,6-dimethyl-3-nitro-4-pyridinyl)amino]methanol

C8H10ClN3O3 — CID 59130439

IUPAC[(2-chloro-5,6-dimethyl-3-nitro-4-pyridinyl)amino]methanol
SMILESCc1nc(Cl)c([N+](=O)[O-])c(NCO)c1C
InChIInChI=1S/C8H10ClN3O3/c1-4-5(2)11-8(9)7(12(14)15)6(4)10-3-13/h13H,3H2,1-2H3,(H,10,11)
InChIKeyXPSOXRAOQRWLAB-UHFFFAOYSA-N
MW231.64 g/mol
LogP1.62
Rot. Bonds3

About [(2-chloro-5,6-dimethyl-3-nitro-4-pyridinyl)amino]methanol

[(2-chloro-5,6-dimethyl-3-nitro-4-pyridinyl)amino]methanol (PubChem CID 59130439) has the molecular formula C8H10ClN3O3 and a molecular weight of 231.64 g/mol. Its IUPAC name is [(2-chloro-5,6-dimethyl-3-nitro-4-pyridinyl)amino]methanol.

Molecular Properties

Compound Name[(2-chloro-5,6-dimethyl-3-nitro-4-pyridinyl)amino]methanol
PubChem CID59130439
Molecular FormulaC8H10ClN3O3
Molecular Weight231.64 g/mol
Exact Mass231.04
IUPAC Name[(2-chloro-5,6-dimethyl-3-nitro-4-pyridinyl)amino]methanol
SMILESCc1nc(Cl)c([N+](=O)[O-])c(NCO)c1C
InChIInChI=1S/C8H10ClN3O3/c1-4-5(2)11-8(9)7(12(14)15)6(4)10-3-13/h13H,3H2,1-2H3,(H,10,11)
InChIKeyXPSOXRAOQRWLAB-UHFFFAOYSA-N
XLogP1.62
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.64
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

2,4-dichloro-6-methyl-5-nitropyrimidine
CID 131668662
1-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-one
CID 86016058
2,6-dichloro-4-methyl-5-nitropyridine-3-carboxylic acid
CID 71414970
2-chloro-N-(2-chloroprop-2-enyl)-6-methyl-5-nitropyrimidin-4-amine
CID 106195519
6-chloro-N-ethyl-5-nitro-2-propan-2-ylpyrimidin-4-amine
CID 21400867
4,6-dichloro-5-nitro-N-pentylpyrimidin-2-amine
CID 87963286
2-chloro-N-(4-ethylphenyl)-4,6-dimethyl-5-nitropyridine-3-carboxamide
CID 5302624
2-chloro-6-ethylsulfanyl-4-methyl-3-nitropyridine
CID 168966942
4-chloro-6-methyl-5-nitro-2-propylsulfanylpyrimidine
CID 90395890
2-chloro-6-methoxy-4-methyl-3-nitropyridine
CID 146235051
ethyl 2-[(2-chloro-3-nitro-4-pyridinyl)amino]acetate
CID 142740113
2-[2-[(2-chloro-3-nitroquinolin-4-yl)amino]ethoxy]ethanol
CID 89493332

Frequently Asked Questions

What is the IUPAC name of [(2-chloro-5,6-dimethyl-3-nitro-4-pyridinyl)amino]methanol?
The IUPAC name of [(2-chloro-5,6-dimethyl-3-nitro-4-pyridinyl)amino]methanol (CID 59130439) is [(2-chloro-5,6-dimethyl-3-nitro-4-pyridinyl)amino]methanol.
What is the SMILES notation for [(2-chloro-5,6-dimethyl-3-nitro-4-pyridinyl)amino]methanol?
The canonical SMILES for [(2-chloro-5,6-dimethyl-3-nitro-4-pyridinyl)amino]methanol is Cc1nc(Cl)c([N+](=O)[O-])c(NCO)c1C.
What is the InChIKey of [(2-chloro-5,6-dimethyl-3-nitro-4-pyridinyl)amino]methanol?
The InChIKey is XPSOXRAOQRWLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3O3/c1-4-5(2)11-8(9)7(12(14)15)6(4)10-3-13/h13H,3H2,1-2H3,(H,10,11).
What are the key properties of [(2-chloro-5,6-dimethyl-3-nitro-4-pyridinyl)amino]methanol?
[(2-chloro-5,6-dimethyl-3-nitro-4-pyridinyl)amino]methanol has a molecular weight of 231.64 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chloro-5,6-dimethyl-3-nitro-4-pyridinyl)amino]methanol is sourced from PubChem (CID 59130439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).