ethanol;2-nitrobenzaldehyde

C9H11NO4 — CID 175129011

IUPACethanol;2-nitrobenzaldehyde
SMILESCCO.O=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C7H5NO3.C2H6O/c9-5-6-3-1-2-4-7(6)8(10)11;1-2-3/h1-5H;3H,2H2,1H3
InChIKeyHPITVVFHSDKLSK-UHFFFAOYSA-N
MW197.19 g/mol
LogP1.41
Rot. Bonds2

About ethanol;2-nitrobenzaldehyde

ethanol;2-nitrobenzaldehyde (PubChem CID 175129011) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is ethanol;2-nitrobenzaldehyde.

Molecular Properties

Compound Nameethanol;2-nitrobenzaldehyde
PubChem CID175129011
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Nameethanol;2-nitrobenzaldehyde
SMILESCCO.O=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C7H5NO3.C2H6O/c9-5-6-3-1-2-4-7(6)8(10)11;1-2-3/h1-5H;3H,2H2,1H3
InChIKeyHPITVVFHSDKLSK-UHFFFAOYSA-N
XLogP1.41
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

ethane;2-nitrobenzaldehyde
CID 91029364
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1-[(E)-but-1-enyl]-2-nitrobenzene
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2-[(2-nitrophenyl)methylidene]pentanal
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1-(2-methylpent-1-enyl)-2-nitrobenzene
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2-formyl-6-nitrophenolate
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N-methyl-1-(2-nitrophenyl)methanimine oxide
CID 6193987
formaldehyde;2-nitrobenzaldehyde;3-nitrobenzaldehyde
CID 174961995
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CID 57160343
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Frequently Asked Questions

What is the IUPAC name of ethanol;2-nitrobenzaldehyde?
The IUPAC name of ethanol;2-nitrobenzaldehyde (CID 175129011) is ethanol;2-nitrobenzaldehyde.
What is the SMILES notation for ethanol;2-nitrobenzaldehyde?
The canonical SMILES for ethanol;2-nitrobenzaldehyde is CCO.O=Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of ethanol;2-nitrobenzaldehyde?
The InChIKey is HPITVVFHSDKLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO3.C2H6O/c9-5-6-3-1-2-4-7(6)8(10)11;1-2-3/h1-5H;3H,2H2,1H3.
What are the key properties of ethanol;2-nitrobenzaldehyde?
ethanol;2-nitrobenzaldehyde has a molecular weight of 197.19 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;2-nitrobenzaldehyde is sourced from PubChem (CID 175129011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).