6-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol

C12H18BrN3O3 — CID 104576591

IUPAC6-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol
SMILESCc1c([N+](=O)[O-])cnc(NCCCCCCO)c1Br
InChIInChI=1S/C12H18BrN3O3/c1-9-10(16(18)19)8-15-12(11(9)13)14-6-4-2-3-5-7-17/h8,17H,2-7H2,1H3,(H,14,15)
InChIKeyPIDHNQPPFPSCNH-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.03
Rot. Bonds8

About 6-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol

6-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol (PubChem CID 104576591) has the molecular formula C12H18BrN3O3 and a molecular weight of 332.20 g/mol. Its IUPAC name is 6-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol.

Molecular Properties

Compound Name6-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol
PubChem CID104576591
Molecular FormulaC12H18BrN3O3
Molecular Weight332.20 g/mol
Exact Mass331.05
IUPAC Name6-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol
SMILESCc1c([N+](=O)[O-])cnc(NCCCCCCO)c1Br
InChIInChI=1S/C12H18BrN3O3/c1-9-10(16(18)19)8-15-12(11(9)13)14-6-4-2-3-5-7-17/h8,17H,2-7H2,1H3,(H,14,15)
InChIKeyPIDHNQPPFPSCNH-UHFFFAOYSA-N
XLogP3.03
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.03
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

7-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]heptanoic acid
CID 104507404
N-[3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide
CID 104576353
N'-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine
CID 104508181
3-bromo-N-but-3-ynyl-4-methyl-5-nitropyridin-2-amine
CID 104508007
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol
CID 104858447
2-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]ethoxy]acetic acid
CID 104507492
3-bromo-N-(2-cyclopentyloxyethyl)-4-methyl-5-nitropyridin-2-amine
CID 104507993
4-[(5-chloro-3-nitro-2-pyridinyl)amino]butan-1-ol
CID 106842697
3-bromo-N-(2,2-difluoroethyl)-4-methyl-5-nitropyridin-2-amine
CID 104508108
3-bromo-4-methyl-5-nitro-N-(2-piperidin-1-ylethyl)pyridin-2-amine
CID 104507908
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-N-propylacetamide
CID 104507787
3-bromo-4-methyl-N-[2-(2-methylphenyl)ethyl]-5-nitropyridin-2-amine
CID 104508079

Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol?
The IUPAC name of 6-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol (CID 104576591) is 6-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol.
What is the SMILES notation for 6-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol?
The canonical SMILES for 6-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol is Cc1c([N+](=O)[O-])cnc(NCCCCCCO)c1Br.
What is the InChIKey of 6-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol?
The InChIKey is PIDHNQPPFPSCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O3/c1-9-10(16(18)19)8-15-12(11(9)13)14-6-4-2-3-5-7-17/h8,17H,2-7H2,1H3,(H,14,15).
What are the key properties of 6-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol?
6-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol has a molecular weight of 332.20 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol is sourced from PubChem (CID 104576591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).