1-[(3-bromo-5-nitro-4-pyridinyl)amino]-4-methoxy-2-methylbutan-2-ol

C11H16BrN3O4 — CID 106253550

IUPAC1-[(3-bromo-5-nitro-4-pyridinyl)amino]-4-methoxy-2-methylbutan-2-ol
SMILESCOCCC(C)(O)CNc1c(Br)cncc1[N+](=O)[O-]
InChIInChI=1S/C11H16BrN3O4/c1-11(16,3-4-19-2)7-14-10-8(12)5-13-6-9(10)15(17)18/h5-6,16H,3-4,7H2,1-2H3,(H,13,14)
InChIKeyREJNJTLQKMPNRV-UHFFFAOYSA-N
MW334.17 g/mol
LogP1.95
Rot. Bonds7

About 1-[(3-bromo-5-nitro-4-pyridinyl)amino]-4-methoxy-2-methylbutan-2-ol

1-[(3-bromo-5-nitro-4-pyridinyl)amino]-4-methoxy-2-methylbutan-2-ol (PubChem CID 106253550) has the molecular formula C11H16BrN3O4 and a molecular weight of 334.17 g/mol. Its IUPAC name is 1-[(3-bromo-5-nitro-4-pyridinyl)amino]-4-methoxy-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-[(3-bromo-5-nitro-4-pyridinyl)amino]-4-methoxy-2-methylbutan-2-ol
PubChem CID106253550
Molecular FormulaC11H16BrN3O4
Molecular Weight334.17 g/mol
Exact Mass333.03
IUPAC Name1-[(3-bromo-5-nitro-4-pyridinyl)amino]-4-methoxy-2-methylbutan-2-ol
SMILESCOCCC(C)(O)CNc1c(Br)cncc1[N+](=O)[O-]
InChIInChI=1S/C11H16BrN3O4/c1-11(16,3-4-19-2)7-14-10-8(12)5-13-6-9(10)15(17)18/h5-6,16H,3-4,7H2,1-2H3,(H,13,14)
InChIKeyREJNJTLQKMPNRV-UHFFFAOYSA-N
XLogP1.95
TPSA97.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-nitro-4-pyridinyl)amino]-4-methoxy-2-methylbutan-2-ol?
The IUPAC name of 1-[(3-bromo-5-nitro-4-pyridinyl)amino]-4-methoxy-2-methylbutan-2-ol (CID 106253550) is 1-[(3-bromo-5-nitro-4-pyridinyl)amino]-4-methoxy-2-methylbutan-2-ol.
What is the SMILES notation for 1-[(3-bromo-5-nitro-4-pyridinyl)amino]-4-methoxy-2-methylbutan-2-ol?
The canonical SMILES for 1-[(3-bromo-5-nitro-4-pyridinyl)amino]-4-methoxy-2-methylbutan-2-ol is COCCC(C)(O)CNc1c(Br)cncc1[N+](=O)[O-].
What is the InChIKey of 1-[(3-bromo-5-nitro-4-pyridinyl)amino]-4-methoxy-2-methylbutan-2-ol?
The InChIKey is REJNJTLQKMPNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O4/c1-11(16,3-4-19-2)7-14-10-8(12)5-13-6-9(10)15(17)18/h5-6,16H,3-4,7H2,1-2H3,(H,13,14).
What are the key properties of 1-[(3-bromo-5-nitro-4-pyridinyl)amino]-4-methoxy-2-methylbutan-2-ol?
1-[(3-bromo-5-nitro-4-pyridinyl)amino]-4-methoxy-2-methylbutan-2-ol has a molecular weight of 334.17 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-nitro-4-pyridinyl)amino]-4-methoxy-2-methylbutan-2-ol is sourced from PubChem (CID 106253550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).