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

C11H16ClN3O3 — CID 113346459

IUPAC1-[(6-chloro-4-nitro-2-pyridinyl)amino]-4-methylpentan-2-ol
SMILESCC(C)CC(O)CNc1cc([N+](=O)[O-])cc(Cl)n1
InChIInChI=1S/C11H16ClN3O3/c1-7(2)3-9(16)6-13-11-5-8(15(17)18)4-10(12)14-11/h4-5,7,9,16H,3,6H2,1-2H3,(H,13,14)
InChIKeyYHHDXOBRQRPNCN-UHFFFAOYSA-N
MW273.72 g/mol
LogP2.46
Rot. Bonds6

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

1-[(6-chloro-4-nitro-2-pyridinyl)amino]-4-methylpentan-2-ol (PubChem CID 113346459) has the molecular formula C11H16ClN3O3 and a molecular weight of 273.72 g/mol. Its IUPAC name is 1-[(6-chloro-4-nitro-2-pyridinyl)amino]-4-methylpentan-2-ol.

Molecular Properties

Compound Name1-[(6-chloro-4-nitro-2-pyridinyl)amino]-4-methylpentan-2-ol
PubChem CID113346459
Molecular FormulaC11H16ClN3O3
Molecular Weight273.72 g/mol
Exact Mass273.09
IUPAC Name1-[(6-chloro-4-nitro-2-pyridinyl)amino]-4-methylpentan-2-ol
SMILESCC(C)CC(O)CNc1cc([N+](=O)[O-])cc(Cl)n1
InChIInChI=1S/C11H16ClN3O3/c1-7(2)3-9(16)6-13-11-5-8(15(17)18)4-10(12)14-11/h4-5,7,9,16H,3,6H2,1-2H3,(H,13,14)
InChIKeyYHHDXOBRQRPNCN-UHFFFAOYSA-N
XLogP2.46
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 52.46
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

1-[(6-chloro-4-nitro-2-pyridinyl)amino]pentan-3-ol
CID 103888980
1-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-4-methylpentan-2-ol
CID 107154974
2-[(6-chloro-4-nitro-2-pyridinyl)amino]ethanol
CID 103888263
2-[(6-chloro-4-nitro-2-pyridinyl)amino]-1-thiophen-3-ylethanol
CID 103888758
6-chloro-N-[(2-methylphenyl)methyl]-4-nitropyridin-2-amine
CID 103886427
4-[(6-chloro-4-nitro-2-pyridinyl)amino]pentan-1-ol
CID 103888945
3-[(6-chloro-4-nitro-2-pyridinyl)amino]-2,3-dimethylbutan-2-ol
CID 114156345
3-chloro-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide
CID 103770934
4-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol
CID 107094499
1-(2-amino-4-nitroanilino)-4-methylpentan-2-ol
CID 107151044
N-(6-chloro-4-nitro-2-pyridinyl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 103911726
2,3-dichloro-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide
CID 107189674

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-4-nitro-2-pyridinyl)amino]-4-methylpentan-2-ol?
The IUPAC name of 1-[(6-chloro-4-nitro-2-pyridinyl)amino]-4-methylpentan-2-ol (CID 113346459) is 1-[(6-chloro-4-nitro-2-pyridinyl)amino]-4-methylpentan-2-ol.
What is the SMILES notation for 1-[(6-chloro-4-nitro-2-pyridinyl)amino]-4-methylpentan-2-ol?
The canonical SMILES for 1-[(6-chloro-4-nitro-2-pyridinyl)amino]-4-methylpentan-2-ol is CC(C)CC(O)CNc1cc([N+](=O)[O-])cc(Cl)n1.
What is the InChIKey of 1-[(6-chloro-4-nitro-2-pyridinyl)amino]-4-methylpentan-2-ol?
The InChIKey is YHHDXOBRQRPNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O3/c1-7(2)3-9(16)6-13-11-5-8(15(17)18)4-10(12)14-11/h4-5,7,9,16H,3,6H2,1-2H3,(H,13,14).
What are the key properties of 1-[(6-chloro-4-nitro-2-pyridinyl)amino]-4-methylpentan-2-ol?
1-[(6-chloro-4-nitro-2-pyridinyl)amino]-4-methylpentan-2-ol has a molecular weight of 273.72 g/mol, XLogP of 2.46, 6 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]-4-methylpentan-2-ol is sourced from PubChem (CID 113346459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).