4-bromo-1-(4-nitro-2-pyridinyl)butane-1,2-diol

C9H11BrN2O4 — CID 171891999

IUPAC4-bromo-1-(4-nitro-2-pyridinyl)butane-1,2-diol
SMILESO=[N+]([O-])c1ccnc(C(O)C(O)CCBr)c1
InChIInChI=1S/C9H11BrN2O4/c10-3-1-8(13)9(14)7-5-6(12(15)16)2-4-11-7/h2,4-5,8-9,13-14H,1,3H2
InChIKeyPYIAGLHABWFYLC-UHFFFAOYSA-N
MW291.10 g/mol
LogP1.17
Rot. Bonds5

About 4-bromo-1-(4-nitro-2-pyridinyl)butane-1,2-diol

4-bromo-1-(4-nitro-2-pyridinyl)butane-1,2-diol (PubChem CID 171891999) has the molecular formula C9H11BrN2O4 and a molecular weight of 291.10 g/mol. Its IUPAC name is 4-bromo-1-(4-nitro-2-pyridinyl)butane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-(4-nitro-2-pyridinyl)butane-1,2-diol
PubChem CID171891999
Molecular FormulaC9H11BrN2O4
Molecular Weight291.10 g/mol
Exact Mass289.99
IUPAC Name4-bromo-1-(4-nitro-2-pyridinyl)butane-1,2-diol
SMILESO=[N+]([O-])c1ccnc(C(O)C(O)CCBr)c1
InChIInChI=1S/C9H11BrN2O4/c10-3-1-8(13)9(14)7-5-6(12(15)16)2-4-11-7/h2,4-5,8-9,13-14H,1,3H2
InChIKeyPYIAGLHABWFYLC-UHFFFAOYSA-N
XLogP1.17
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.10
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

2-(4-bromo-1,2-dihydroxybutyl)-4-nitrobenzoic acid
CID 171892925
1-(5-nitro-2-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171874083
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(4-nitro-2-pyridinyl)propyl]carbamate
CID 170834163
4-methyl-2-(4-nitro-2-pyridinyl)pentanoic acid
CID 104571672
4-bromo-1-(6-chloro-5-nitro-3-pyridinyl)butane-1,2-diol
CID 171892378
3-chloro-1-(5-nitro-2-pyridinyl)propane-1,2-diol
CID 171862025
1-(3-amino-4-nitrophenyl)-4-bromobutane-1,2-diol
CID 171892400
1-(2-methyl-5-nitro-3-pyridinyl)butane-1,2,4-triol
CID 171872681
1-(2-amino-5-nitrophenyl)butane-1,2,4-triol
CID 171872682
4-bromo-1-(4,5-difluoro-2-nitrophenyl)butane-1,2-diol
CID 171892698
4-bromo-1-(2-chloro-4-pyridinyl)butane-1,2-diol
CID 171891492
2-(4-chlorobutan-2-ylsulfonyl)-4-nitropyridine
CID 66136115

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4-nitro-2-pyridinyl)butane-1,2-diol?
The IUPAC name of 4-bromo-1-(4-nitro-2-pyridinyl)butane-1,2-diol (CID 171891999) is 4-bromo-1-(4-nitro-2-pyridinyl)butane-1,2-diol.
What is the SMILES notation for 4-bromo-1-(4-nitro-2-pyridinyl)butane-1,2-diol?
The canonical SMILES for 4-bromo-1-(4-nitro-2-pyridinyl)butane-1,2-diol is O=[N+]([O-])c1ccnc(C(O)C(O)CCBr)c1.
What is the InChIKey of 4-bromo-1-(4-nitro-2-pyridinyl)butane-1,2-diol?
The InChIKey is PYIAGLHABWFYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O4/c10-3-1-8(13)9(14)7-5-6(12(15)16)2-4-11-7/h2,4-5,8-9,13-14H,1,3H2.
What are the key properties of 4-bromo-1-(4-nitro-2-pyridinyl)butane-1,2-diol?
4-bromo-1-(4-nitro-2-pyridinyl)butane-1,2-diol has a molecular weight of 291.10 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4-nitro-2-pyridinyl)butane-1,2-diol is sourced from PubChem (CID 171891999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).