1-(4-bromo-2-nitrophenyl)propane-1,2,3-triol

C9H10BrNO5 — CID 170818974

IUPAC1-(4-bromo-2-nitrophenyl)propane-1,2,3-triol
SMILESO=[N+]([O-])c1cc(Br)ccc1C(O)C(O)CO
InChIInChI=1S/C9H10BrNO5/c10-5-1-2-6(7(3-5)11(15)16)9(14)8(13)4-12/h1-3,8-9,12-14H,4H2
InChIKeyYSGYMLOGZIUNCO-UHFFFAOYSA-N
MW292.08 g/mol
LogP0.74
Rot. Bonds4

About 1-(4-bromo-2-nitrophenyl)propane-1,2,3-triol

1-(4-bromo-2-nitrophenyl)propane-1,2,3-triol (PubChem CID 170818974) has the molecular formula C9H10BrNO5 and a molecular weight of 292.08 g/mol. Its IUPAC name is 1-(4-bromo-2-nitrophenyl)propane-1,2,3-triol.

Molecular Properties

Compound Name1-(4-bromo-2-nitrophenyl)propane-1,2,3-triol
PubChem CID170818974
Molecular FormulaC9H10BrNO5
Molecular Weight292.08 g/mol
Exact Mass290.97
IUPAC Name1-(4-bromo-2-nitrophenyl)propane-1,2,3-triol
SMILESO=[N+]([O-])c1cc(Br)ccc1C(O)C(O)CO
InChIInChI=1S/C9H10BrNO5/c10-5-1-2-6(7(3-5)11(15)16)9(14)8(13)4-12/h1-3,8-9,12-14H,4H2
InChIKeyYSGYMLOGZIUNCO-UHFFFAOYSA-N
XLogP0.74
TPSA103.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.08
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

(2S)-2-amino-2-(4-bromo-2-nitrophenyl)ethanol
CID 66515400
1-(2-nitrophenyl)propane-1,2,3-triol
CID 68901921
methyl 3-nitro-4-(1,2,3-trihydroxypropyl)benzoate
CID 170818795
(2R)-2-(4-bromo-2-nitrophenyl)-2-hydroxyacetic acid
CID 131418621
(1S)-1-(4-bromo-2-nitrophenyl)ethane-1,2-diamine
CID 131190762
benzyl N-[3-(4-bromo-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 171857064
1-bromo-1-(4-bromo-2-nitrophenyl)propan-2-one
CID 131270198
1-(2-amino-5-chloro-3-nitrophenyl)propane-1,2,3-triol
CID 170818467
3-(4-bromo-2-nitrophenyl)pentan-2-one
CID 63196565
3-chloro-1-(4-chloro-2-nitrophenyl)propane-1,2-diol
CID 171862476
(2R)-2-(4-bromo-N-methyl-2-nitroanilino)propan-1-ol
CID 97020173
3-amino-1-(4-chloro-2-nitrophenyl)propane-1,2-diol
CID 170828464

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-nitrophenyl)propane-1,2,3-triol?
The IUPAC name of 1-(4-bromo-2-nitrophenyl)propane-1,2,3-triol (CID 170818974) is 1-(4-bromo-2-nitrophenyl)propane-1,2,3-triol.
What is the SMILES notation for 1-(4-bromo-2-nitrophenyl)propane-1,2,3-triol?
The canonical SMILES for 1-(4-bromo-2-nitrophenyl)propane-1,2,3-triol is O=[N+]([O-])c1cc(Br)ccc1C(O)C(O)CO.
What is the InChIKey of 1-(4-bromo-2-nitrophenyl)propane-1,2,3-triol?
The InChIKey is YSGYMLOGZIUNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO5/c10-5-1-2-6(7(3-5)11(15)16)9(14)8(13)4-12/h1-3,8-9,12-14H,4H2.
What are the key properties of 1-(4-bromo-2-nitrophenyl)propane-1,2,3-triol?
1-(4-bromo-2-nitrophenyl)propane-1,2,3-triol has a molecular weight of 292.08 g/mol, XLogP of 0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-nitrophenyl)propane-1,2,3-triol is sourced from PubChem (CID 170818974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).