ethane;2-nitrobenzaldehyde

C11H17NO3 — CID 91029364

IUPACethane;2-nitrobenzaldehyde
SMILESCC.CC.O=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C7H5NO3.2C2H6/c9-5-6-3-1-2-4-7(6)8(10)11;2*1-2/h1-5H;2*1-2H3
InChIKeyMOGSDAZPUWKGTF-UHFFFAOYSA-N
MW211.26 g/mol
LogP3.46
Rot. Bonds2

About ethane;2-nitrobenzaldehyde

ethane;2-nitrobenzaldehyde (PubChem CID 91029364) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethane;2-nitrobenzaldehyde.

Molecular Properties

Compound Nameethane;2-nitrobenzaldehyde
PubChem CID91029364
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nameethane;2-nitrobenzaldehyde
SMILESCC.CC.O=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C7H5NO3.2C2H6/c9-5-6-3-1-2-4-7(6)8(10)11;2*1-2/h1-5H;2*1-2H3
InChIKeyMOGSDAZPUWKGTF-UHFFFAOYSA-N
XLogP3.46
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

sodium 2-nitrobenzaldehyde
CID 23669302
ethanol;2-nitrobenzaldehyde
CID 175129011
2-formyl-6-nitrophenolate
CID 4158950
N-methyl-1-(2-nitrophenyl)methanimine oxide
CID 6193987
formaldehyde;2-nitrobenzaldehyde;3-nitrobenzaldehyde
CID 174961995
methanethione;methyl propanoate;2-nitrobenzaldehyde
CID 175428149
1-nitro-2-(2-nitroethenyl)benzene
CID 59408863
(E)-N,N-dimethyl-2-(2-nitrophenyl)ethenamine;ethane;hydrazine
CID 91001187
1-[(E)-but-1-enyl]-2-nitrobenzene
CID 15667952
N-tert-butyl-1-(2-nitrophenyl)methanimine oxide
CID 15748949
1,5-dinitro-4-[(Z)-2-(2-nitrophenyl)ethenyl]-2-[(E)-2-(2-nitrophenyl)ethenyl]benzene
CID 95239992
3-nitronaphthalene-2-carbaldehyde
CID 12069028

Frequently Asked Questions

What is the IUPAC name of ethane;2-nitrobenzaldehyde?
The IUPAC name of ethane;2-nitrobenzaldehyde (CID 91029364) is ethane;2-nitrobenzaldehyde.
What is the SMILES notation for ethane;2-nitrobenzaldehyde?
The canonical SMILES for ethane;2-nitrobenzaldehyde is CC.CC.O=Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of ethane;2-nitrobenzaldehyde?
The InChIKey is MOGSDAZPUWKGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO3.2C2H6/c9-5-6-3-1-2-4-7(6)8(10)11;2*1-2/h1-5H;2*1-2H3.
What are the key properties of ethane;2-nitrobenzaldehyde?
ethane;2-nitrobenzaldehyde has a molecular weight of 211.26 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-nitrobenzaldehyde is sourced from PubChem (CID 91029364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).