1-(2-amino-3-hydroxy-6-nitrophenyl)-2-bromoethanone

C8H7BrN2O4 — CID 171022950

IUPAC1-(2-amino-3-hydroxy-6-nitrophenyl)-2-bromoethanone
SMILESNc1c(O)ccc([N+](=O)[O-])c1C(=O)CBr
InChIInChI=1S/C8H7BrN2O4/c9-3-6(13)7-4(11(14)15)1-2-5(12)8(7)10/h1-2,12H,3,10H2
InChIKeyCUPXWJBVGUKKEC-UHFFFAOYSA-N
MW275.06 g/mol
LogP1.46
Rot. Bonds3

About 1-(2-amino-3-hydroxy-6-nitrophenyl)-2-bromoethanone

1-(2-amino-3-hydroxy-6-nitrophenyl)-2-bromoethanone (PubChem CID 171022950) has the molecular formula C8H7BrN2O4 and a molecular weight of 275.06 g/mol. Its IUPAC name is 1-(2-amino-3-hydroxy-6-nitrophenyl)-2-bromoethanone.

Molecular Properties

Compound Name1-(2-amino-3-hydroxy-6-nitrophenyl)-2-bromoethanone
PubChem CID171022950
Molecular FormulaC8H7BrN2O4
Molecular Weight275.06 g/mol
Exact Mass273.96
IUPAC Name1-(2-amino-3-hydroxy-6-nitrophenyl)-2-bromoethanone
SMILESNc1c(O)ccc([N+](=O)[O-])c1C(=O)CBr
InChIInChI=1S/C8H7BrN2O4/c9-3-6(13)7-4(11(14)15)1-2-5(12)8(7)10/h1-2,12H,3,10H2
InChIKeyCUPXWJBVGUKKEC-UHFFFAOYSA-N
XLogP1.46
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.06
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-amino-3-hydroxy-6-nitrobenzoic acid
CID 138958646
1-(2-amino-4-hydroxy-6-nitrophenyl)-2-bromoethanone
CID 171023026
2-amino-3-methyl-4-nitrophenol
CID 86240740
1-(2-amino-3-methyl-6-nitrophenyl)-2-chloroethanone
CID 171024047
2-bromo-1-[3-bromo-6-nitro-2-(trifluoromethyl)phenyl]ethanone
CID 171003276
2-amino-3-(2-bromoacetyl)-4-hydroxybenzonitrile
CID 171011750
1-(6-amino-3-fluoro-2-nitrophenyl)-2-bromoethanone
CID 171018861
1-(3-amino-6-fluoro-2-nitrophenyl)-2-bromoethanone
CID 171018099
2-bromo-1-(3,6-difluoro-2-nitrophenyl)ethanone
CID 131580407
2-(2-bromoacetyl)-3-iodo-4-nitrobenzonitrile
CID 171025784
2-amino-3-hydroxy-6-nitrobenzonitrile
CID 171018562
3-amino-4-(2-bromoacetyl)-5-nitrobenzonitrile
CID 171014382

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-hydroxy-6-nitrophenyl)-2-bromoethanone?
The IUPAC name of 1-(2-amino-3-hydroxy-6-nitrophenyl)-2-bromoethanone (CID 171022950) is 1-(2-amino-3-hydroxy-6-nitrophenyl)-2-bromoethanone.
What is the SMILES notation for 1-(2-amino-3-hydroxy-6-nitrophenyl)-2-bromoethanone?
The canonical SMILES for 1-(2-amino-3-hydroxy-6-nitrophenyl)-2-bromoethanone is Nc1c(O)ccc([N+](=O)[O-])c1C(=O)CBr.
What is the InChIKey of 1-(2-amino-3-hydroxy-6-nitrophenyl)-2-bromoethanone?
The InChIKey is CUPXWJBVGUKKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O4/c9-3-6(13)7-4(11(14)15)1-2-5(12)8(7)10/h1-2,12H,3,10H2.
What are the key properties of 1-(2-amino-3-hydroxy-6-nitrophenyl)-2-bromoethanone?
1-(2-amino-3-hydroxy-6-nitrophenyl)-2-bromoethanone has a molecular weight of 275.06 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-hydroxy-6-nitrophenyl)-2-bromoethanone is sourced from PubChem (CID 171022950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).