1-[(6-chloro-3-nitro-2-pyridinyl)-methylamino]propan-2-ol

C9H12ClN3O3 — CID 62337373

IUPAC1-[(6-chloro-3-nitro-2-pyridinyl)-methylamino]propan-2-ol
SMILESCC(O)CN(C)c1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H12ClN3O3/c1-6(14)5-12(2)9-7(13(15)16)3-4-8(10)11-9/h3-4,6,14H,5H2,1-2H3
InChIKeyPXPYTUYDVWWPBC-UHFFFAOYSA-N
MW245.67 g/mol
LogP1.46
Rot. Bonds4

About 1-[(6-chloro-3-nitro-2-pyridinyl)-methylamino]propan-2-ol

1-[(6-chloro-3-nitro-2-pyridinyl)-methylamino]propan-2-ol (PubChem CID 62337373) has the molecular formula C9H12ClN3O3 and a molecular weight of 245.67 g/mol. Its IUPAC name is 1-[(6-chloro-3-nitro-2-pyridinyl)-methylamino]propan-2-ol.

Molecular Properties

Compound Name1-[(6-chloro-3-nitro-2-pyridinyl)-methylamino]propan-2-ol
PubChem CID62337373
Molecular FormulaC9H12ClN3O3
Molecular Weight245.67 g/mol
Exact Mass245.06
IUPAC Name1-[(6-chloro-3-nitro-2-pyridinyl)-methylamino]propan-2-ol
SMILESCC(O)CN(C)c1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H12ClN3O3/c1-6(14)5-12(2)9-7(13(15)16)3-4-8(10)11-9/h3-4,6,14H,5H2,1-2H3
InChIKeyPXPYTUYDVWWPBC-UHFFFAOYSA-N
XLogP1.46
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 51.46
H-Bond Donors ≤ 51
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

3-[(6-chloro-3-nitro-2-pyridinyl)-methylamino]-N,2-dimethylpropanamide
CID 106917521
N-butyl-6-chloro-N-methyl-3-nitropyridin-2-amine
CID 43152647
6-chloro-N-(furan-3-ylmethyl)-N-methyl-3-nitropyridin-2-amine
CID 61422627
carboxy-(6-chloro-3-nitro-2-pyridinyl)carbamic acid
CID 87550888
3-[(6-methoxy-3-nitro-2-pyridinyl)-methylamino]propane-1,2-diol
CID 69333966
3-[(6-chloro-3-nitro-2-pyridinyl)-ethylamino]-2-methylpropanenitrile
CID 54988188
4-[(6-methoxy-3-nitro-2-pyridinyl)-methylamino]butan-2-ol
CID 113252246
6-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-3-nitropyridin-2-amine
CID 43330314
6-chloro-3-nitro-2-propan-2-ylpyridine
CID 79079026
6-chloro-N-methyl-3-nitro-N-(oxolan-2-ylmethyl)pyridin-2-amine
CID 61435734
1-methoxy-3-[methyl-[6-(methylamino)-3-nitro-2-pyridinyl]amino]propan-2-ol
CID 80810495
6-chloro-N-[1-(3-chlorophenyl)ethyl]-N-methyl-3-nitropyridin-2-amine
CID 62985307

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-nitro-2-pyridinyl)-methylamino]propan-2-ol?
The IUPAC name of 1-[(6-chloro-3-nitro-2-pyridinyl)-methylamino]propan-2-ol (CID 62337373) is 1-[(6-chloro-3-nitro-2-pyridinyl)-methylamino]propan-2-ol.
What is the SMILES notation for 1-[(6-chloro-3-nitro-2-pyridinyl)-methylamino]propan-2-ol?
The canonical SMILES for 1-[(6-chloro-3-nitro-2-pyridinyl)-methylamino]propan-2-ol is CC(O)CN(C)c1nc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[(6-chloro-3-nitro-2-pyridinyl)-methylamino]propan-2-ol?
The InChIKey is PXPYTUYDVWWPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O3/c1-6(14)5-12(2)9-7(13(15)16)3-4-8(10)11-9/h3-4,6,14H,5H2,1-2H3.
What are the key properties of 1-[(6-chloro-3-nitro-2-pyridinyl)-methylamino]propan-2-ol?
1-[(6-chloro-3-nitro-2-pyridinyl)-methylamino]propan-2-ol has a molecular weight of 245.67 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-nitro-2-pyridinyl)-methylamino]propan-2-ol is sourced from PubChem (CID 62337373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).