formaldehyde;2-nitrobenzaldehyde;3-nitrobenzaldehyde

C15H12N2O7 — CID 174961995

IUPACformaldehyde;2-nitrobenzaldehyde;3-nitrobenzaldehyde
SMILESC=O.O=Cc1cccc([N+](=O)[O-])c1.O=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/2C7H5NO3.CH2O/c9-5-6-2-1-3-7(4-6)8(10)11;9-5-6-3-1-2-4-7(6)8(10)11;1-2/h2*1-5H;1H2
InChIKeyVWWNTTKDSHADIS-UHFFFAOYSA-N
MW332.27 g/mol
LogP2.63
Rot. Bonds4

About formaldehyde;2-nitrobenzaldehyde;3-nitrobenzaldehyde

formaldehyde;2-nitrobenzaldehyde;3-nitrobenzaldehyde (PubChem CID 174961995) has the molecular formula C15H12N2O7 and a molecular weight of 332.27 g/mol. Its IUPAC name is formaldehyde;2-nitrobenzaldehyde;3-nitrobenzaldehyde.

Molecular Properties

Compound Nameformaldehyde;2-nitrobenzaldehyde;3-nitrobenzaldehyde
PubChem CID174961995
Molecular FormulaC15H12N2O7
Molecular Weight332.27 g/mol
Exact Mass332.06
IUPAC Nameformaldehyde;2-nitrobenzaldehyde;3-nitrobenzaldehyde
SMILESC=O.O=Cc1cccc([N+](=O)[O-])c1.O=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/2C7H5NO3.CH2O/c9-5-6-2-1-3-7(4-6)8(10)11;9-5-6-3-1-2-4-7(6)8(10)11;1-2/h2*1-5H;1H2
InChIKeyVWWNTTKDSHADIS-UHFFFAOYSA-N
XLogP2.63
TPSA137.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

CID 175409039
CID 175409039
sodium 2-nitrobenzaldehyde
CID 23669302
benzoic acid;3-nitrobenzaldehyde
CID 174639246
ethane;2-nitrobenzaldehyde
CID 91029364
4-hydroxybenzaldehyde;3-nitrobenzaldehyde
CID 157352105
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
ethanol;2-nitrobenzaldehyde
CID 175129011
4-formylbenzoic acid;3-nitrobenzaldehyde
CID 87574324
2-formyl-6-nitrophenolate
CID 4158950
3-(4-nitrophenyl)benzaldehyde
CID 46193459
2-(2-formylphenyl)-5-nitrobenzaldehyde
CID 102487108
N-methyl-1-(3-nitrophenyl)methanimine oxide
CID 4640980

Frequently Asked Questions

What is the IUPAC name of formaldehyde;2-nitrobenzaldehyde;3-nitrobenzaldehyde?
The IUPAC name of formaldehyde;2-nitrobenzaldehyde;3-nitrobenzaldehyde (CID 174961995) is formaldehyde;2-nitrobenzaldehyde;3-nitrobenzaldehyde.
What is the SMILES notation for formaldehyde;2-nitrobenzaldehyde;3-nitrobenzaldehyde?
The canonical SMILES for formaldehyde;2-nitrobenzaldehyde;3-nitrobenzaldehyde is C=O.O=Cc1cccc([N+](=O)[O-])c1.O=Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of formaldehyde;2-nitrobenzaldehyde;3-nitrobenzaldehyde?
The InChIKey is VWWNTTKDSHADIS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H5NO3.CH2O/c9-5-6-2-1-3-7(4-6)8(10)11;9-5-6-3-1-2-4-7(6)8(10)11;1-2/h2*1-5H;1H2.
What are the key properties of formaldehyde;2-nitrobenzaldehyde;3-nitrobenzaldehyde?
formaldehyde;2-nitrobenzaldehyde;3-nitrobenzaldehyde has a molecular weight of 332.27 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;2-nitrobenzaldehyde;3-nitrobenzaldehyde is sourced from PubChem (CID 174961995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).