4-[(5-chloro-3-nitro-2-pyridinyl)amino]butan-1-ol

C9H12ClN3O3 — CID 106842697

IUPAC4-[(5-chloro-3-nitro-2-pyridinyl)amino]butan-1-ol
SMILESO=[N+]([O-])c1cc(Cl)cnc1NCCCCO
InChIInChI=1S/C9H12ClN3O3/c10-7-5-8(13(15)16)9(12-6-7)11-3-1-2-4-14/h5-6,14H,1-4H2,(H,11,12)
InChIKeyWTKIJDJLSWOYSS-UHFFFAOYSA-N
MW245.67 g/mol
LogP1.83
Rot. Bonds6

About 4-[(5-chloro-3-nitro-2-pyridinyl)amino]butan-1-ol

4-[(5-chloro-3-nitro-2-pyridinyl)amino]butan-1-ol (PubChem CID 106842697) has the molecular formula C9H12ClN3O3 and a molecular weight of 245.67 g/mol. Its IUPAC name is 4-[(5-chloro-3-nitro-2-pyridinyl)amino]butan-1-ol.

Molecular Properties

Compound Name4-[(5-chloro-3-nitro-2-pyridinyl)amino]butan-1-ol
PubChem CID106842697
Molecular FormulaC9H12ClN3O3
Molecular Weight245.67 g/mol
Exact Mass245.06
IUPAC Name4-[(5-chloro-3-nitro-2-pyridinyl)amino]butan-1-ol
SMILESO=[N+]([O-])c1cc(Cl)cnc1NCCCCO
InChIInChI=1S/C9H12ClN3O3/c10-7-5-8(13(15)16)9(12-6-7)11-3-1-2-4-14/h5-6,14H,1-4H2,(H,11,12)
InChIKeyWTKIJDJLSWOYSS-UHFFFAOYSA-N
XLogP1.83
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

5-[(5-chloro-3-nitro-2-pyridinyl)amino]pentanamide
CID 106238716
6-[(3,5-dichloro-2-pyridinyl)amino]hexan-1-ol
CID 107849091
5-chloro-3-nitro-N-(2-propan-2-yloxyethyl)pyridin-2-amine
CID 104576952
4-[(3-amino-5-chloro-2-pyridinyl)amino]butan-1-ol
CID 106840375
6-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol
CID 104576591
2-[(5-chloro-3-nitro-2-pyridinyl)amino]-N,N-dimethylethanesulfonamide
CID 106338860
5-chloro-N-(2-methylbutan-2-yl)-3-nitropyridin-2-amine
CID 115746996
2-[[(5-chloro-3-nitro-2-pyridinyl)amino]methyl]phenol
CID 115747014
5-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-3-nitropyridin-2-amine
CID 103081481
2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethanol
CID 65439508
5-(4,5-dichloro-2-nitroanilino)pentan-1-ol
CID 107318103
3,5-dinitro-N-octadecylpyridin-2-amine
CID 22155759

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-3-nitro-2-pyridinyl)amino]butan-1-ol?
The IUPAC name of 4-[(5-chloro-3-nitro-2-pyridinyl)amino]butan-1-ol (CID 106842697) is 4-[(5-chloro-3-nitro-2-pyridinyl)amino]butan-1-ol.
What is the SMILES notation for 4-[(5-chloro-3-nitro-2-pyridinyl)amino]butan-1-ol?
The canonical SMILES for 4-[(5-chloro-3-nitro-2-pyridinyl)amino]butan-1-ol is O=[N+]([O-])c1cc(Cl)cnc1NCCCCO.
What is the InChIKey of 4-[(5-chloro-3-nitro-2-pyridinyl)amino]butan-1-ol?
The InChIKey is WTKIJDJLSWOYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O3/c10-7-5-8(13(15)16)9(12-6-7)11-3-1-2-4-14/h5-6,14H,1-4H2,(H,11,12).
What are the key properties of 4-[(5-chloro-3-nitro-2-pyridinyl)amino]butan-1-ol?
4-[(5-chloro-3-nitro-2-pyridinyl)amino]butan-1-ol has a molecular weight of 245.67 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-3-nitro-2-pyridinyl)amino]butan-1-ol is sourced from PubChem (CID 106842697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).