1-(3-amino-2-nitrophenyl)-3-bromopropane-1,2-diol

C9H11BrN2O4 — CID 171860368

IUPAC1-(3-amino-2-nitrophenyl)-3-bromopropane-1,2-diol
SMILESNc1cccc(C(O)C(O)CBr)c1[N+](=O)[O-]
InChIInChI=1S/C9H11BrN2O4/c10-4-7(13)9(14)5-2-1-3-6(11)8(5)12(15)16/h1-3,7,9,13-14H,4,11H2
InChIKeyXXYYGPRSSQQEPV-UHFFFAOYSA-N
MW291.10 g/mol
LogP0.97
Rot. Bonds4

About 1-(3-amino-2-nitrophenyl)-3-bromopropane-1,2-diol

1-(3-amino-2-nitrophenyl)-3-bromopropane-1,2-diol (PubChem CID 171860368) has the molecular formula C9H11BrN2O4 and a molecular weight of 291.10 g/mol. Its IUPAC name is 1-(3-amino-2-nitrophenyl)-3-bromopropane-1,2-diol.

Molecular Properties

Compound Name1-(3-amino-2-nitrophenyl)-3-bromopropane-1,2-diol
PubChem CID171860368
Molecular FormulaC9H11BrN2O4
Molecular Weight291.10 g/mol
Exact Mass289.99
IUPAC Name1-(3-amino-2-nitrophenyl)-3-bromopropane-1,2-diol
SMILESNc1cccc(C(O)C(O)CBr)c1[N+](=O)[O-]
InChIInChI=1S/C9H11BrN2O4/c10-4-7(13)9(14)5-2-1-3-6(11)8(5)12(15)16/h1-3,7,9,13-14H,4,11H2
InChIKeyXXYYGPRSSQQEPV-UHFFFAOYSA-N
XLogP0.97
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.10
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

1-(3-methyl-2-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874569
3-(methylamino)-1-(3-methyl-2-nitrophenyl)propane-1,2-diol
CID 171858418
1-(3-fluoro-2-nitrophenyl)-3-(methylamino)propane-1,2-diol
CID 171858387
3-(3-bromo-1,2-dihydroxypropyl)-5-nitro-1H-pyridin-2-one
CID 171860383
1-(2-amino-6-fluorophenyl)-3-bromopropane-1,2-diol
CID 171859699
1-(3-amino-2-nitrophenyl)-2-bromopropan-1-one
CID 170836479
1-(3-amino-2-nitroanilino)-4,4-dimethylpentan-2-ol
CID 107159557
3-(2-methylpropoxy)-2-nitroaniline
CID 80860372
methyl (2R)-2-amino-3-(3-amino-2-nitrophenyl)propanoate
CID 171238134
3-bromo-1-(5-methoxy-2-nitrophenyl)propane-1,2-diol
CID 171861137
2-(3-amino-N-methyl-2-nitroanilino)ethanol
CID 80771722
2,3-dihydroxy-3-(3-methyl-2-nitrophenyl)propanamide
CID 171868640

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2-nitrophenyl)-3-bromopropane-1,2-diol?
The IUPAC name of 1-(3-amino-2-nitrophenyl)-3-bromopropane-1,2-diol (CID 171860368) is 1-(3-amino-2-nitrophenyl)-3-bromopropane-1,2-diol.
What is the SMILES notation for 1-(3-amino-2-nitrophenyl)-3-bromopropane-1,2-diol?
The canonical SMILES for 1-(3-amino-2-nitrophenyl)-3-bromopropane-1,2-diol is Nc1cccc(C(O)C(O)CBr)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-amino-2-nitrophenyl)-3-bromopropane-1,2-diol?
The InChIKey is XXYYGPRSSQQEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O4/c10-4-7(13)9(14)5-2-1-3-6(11)8(5)12(15)16/h1-3,7,9,13-14H,4,11H2.
What are the key properties of 1-(3-amino-2-nitrophenyl)-3-bromopropane-1,2-diol?
1-(3-amino-2-nitrophenyl)-3-bromopropane-1,2-diol has a molecular weight of 291.10 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2-nitrophenyl)-3-bromopropane-1,2-diol is sourced from PubChem (CID 171860368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).