1-(2-amino-5-hydroxy-3-nitrophenyl)-2-chloroethanone

C8H7ClN2O4 — CID 171023003

IUPAC1-(2-amino-5-hydroxy-3-nitrophenyl)-2-chloroethanone
SMILESNc1c(C(=O)CCl)cc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H7ClN2O4/c9-3-7(13)5-1-4(12)2-6(8(5)10)11(14)15/h1-2,12H,3,10H2
InChIKeyQAHSIFHNVDSESA-UHFFFAOYSA-N
MW230.61 g/mol
LogP1.30
Rot. Bonds3

About 1-(2-amino-5-hydroxy-3-nitrophenyl)-2-chloroethanone

1-(2-amino-5-hydroxy-3-nitrophenyl)-2-chloroethanone (PubChem CID 171023003) has the molecular formula C8H7ClN2O4 and a molecular weight of 230.61 g/mol. Its IUPAC name is 1-(2-amino-5-hydroxy-3-nitrophenyl)-2-chloroethanone.

Molecular Properties

Compound Name1-(2-amino-5-hydroxy-3-nitrophenyl)-2-chloroethanone
PubChem CID171023003
Molecular FormulaC8H7ClN2O4
Molecular Weight230.61 g/mol
Exact Mass230.01
IUPAC Name1-(2-amino-5-hydroxy-3-nitrophenyl)-2-chloroethanone
SMILESNc1c(C(=O)CCl)cc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H7ClN2O4/c9-3-7(13)5-1-4(12)2-6(8(5)10)11(14)15/h1-2,12H,3,10H2
InChIKeyQAHSIFHNVDSESA-UHFFFAOYSA-N
XLogP1.30
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.61
LogP ≤ 51.30
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': 'hydroquinone', '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-(2-chloroacetyl)-4-hydroxy-6-nitrobenzonitrile
CID 171024602
1-(5-amino-2-chloro-3-nitrophenyl)-2-chloroethanone
CID 171022692
1-(4-amino-5-chloro-2-nitrophenyl)-2-chloroethanone
CID 171022648
2-chloro-1-(3-fluoro-5-hydroxy-2-nitrophenyl)ethanone
CID 171021910
1-(5-amino-2-methyl-4-nitrophenyl)-2-chloroethanone
CID 171023447
1-(5-bromo-2-fluoro-3-nitrophenyl)-2-chloroethanone
CID 131626004
1-(2-amino-3-methyl-6-nitrophenyl)-2-chloroethanone
CID 171024047
2-chloro-1-(4-chloro-5-iodo-2-nitrophenyl)ethanone
CID 171007369
1-(2-amino-4-hydroxy-6-nitrophenyl)-2-bromoethanone
CID 171023026
1-(2-bromo-3-methyl-5-nitrophenyl)-2-chloroethanone
CID 131404425
2-chloro-1-(2,3-difluoro-4-nitrophenyl)ethanone
CID 131580406
ethyl 2-amino-5-chloro-3-nitrobenzoate
CID 151233060

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-hydroxy-3-nitrophenyl)-2-chloroethanone?
The IUPAC name of 1-(2-amino-5-hydroxy-3-nitrophenyl)-2-chloroethanone (CID 171023003) is 1-(2-amino-5-hydroxy-3-nitrophenyl)-2-chloroethanone.
What is the SMILES notation for 1-(2-amino-5-hydroxy-3-nitrophenyl)-2-chloroethanone?
The canonical SMILES for 1-(2-amino-5-hydroxy-3-nitrophenyl)-2-chloroethanone is Nc1c(C(=O)CCl)cc(O)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-amino-5-hydroxy-3-nitrophenyl)-2-chloroethanone?
The InChIKey is QAHSIFHNVDSESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O4/c9-3-7(13)5-1-4(12)2-6(8(5)10)11(14)15/h1-2,12H,3,10H2.
What are the key properties of 1-(2-amino-5-hydroxy-3-nitrophenyl)-2-chloroethanone?
1-(2-amino-5-hydroxy-3-nitrophenyl)-2-chloroethanone has a molecular weight of 230.61 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-hydroxy-3-nitrophenyl)-2-chloroethanone is sourced from PubChem (CID 171023003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).