benzoic acid;3-nitrobenzaldehyde

C14H11NO5 — CID 174639246

IUPACbenzoic acid;3-nitrobenzaldehyde
SMILESO=C(O)c1ccccc1.O=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C7H5NO3.C7H6O2/c9-5-6-2-1-3-7(4-6)8(10)11;8-7(9)6-4-2-1-3-5-6/h1-5H;1-5H,(H,8,9)
InChIKeySFXYOHJOMZPOKO-UHFFFAOYSA-N
MW273.24 g/mol
LogP2.79
Rot. Bonds3

About benzoic acid;3-nitrobenzaldehyde

benzoic acid;3-nitrobenzaldehyde (PubChem CID 174639246) has the molecular formula C14H11NO5 and a molecular weight of 273.24 g/mol. Its IUPAC name is benzoic acid;3-nitrobenzaldehyde.

Molecular Properties

Compound Namebenzoic acid;3-nitrobenzaldehyde
PubChem CID174639246
Molecular FormulaC14H11NO5
Molecular Weight273.24 g/mol
Exact Mass273.06
IUPAC Namebenzoic acid;3-nitrobenzaldehyde
SMILESO=C(O)c1ccccc1.O=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C7H5NO3.C7H6O2/c9-5-6-2-1-3-7(4-6)8(10)11;8-7(9)6-4-2-1-3-5-6/h1-5H;1-5H,(H,8,9)
InChIKeySFXYOHJOMZPOKO-UHFFFAOYSA-N
XLogP2.79
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 52.79
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

4-formylbenzoic acid;3-nitrobenzaldehyde
CID 87574324
CID 175409039
CID 175409039
4-hydroxybenzaldehyde;3-nitrobenzaldehyde
CID 157352105
formaldehyde;2-nitrobenzaldehyde;3-nitrobenzaldehyde
CID 174961995
3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350
4-(3-nitrobenzoyl)benzoic acid
CID 803392
3-[(3-nitrophenyl)methylideneamino]benzoic acid
CID 961392
benzamide;3-nitrobenzoic acid
CID 139144379
(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 122399973
benzoyl bromide;1,3-dinitrobenzene
CID 174634067
3-formylbenzoic acid;methanol
CID 142242456
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998

Frequently Asked Questions

What is the IUPAC name of benzoic acid;3-nitrobenzaldehyde?
The IUPAC name of benzoic acid;3-nitrobenzaldehyde (CID 174639246) is benzoic acid;3-nitrobenzaldehyde.
What is the SMILES notation for benzoic acid;3-nitrobenzaldehyde?
The canonical SMILES for benzoic acid;3-nitrobenzaldehyde is O=C(O)c1ccccc1.O=Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of benzoic acid;3-nitrobenzaldehyde?
The InChIKey is SFXYOHJOMZPOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO3.C7H6O2/c9-5-6-2-1-3-7(4-6)8(10)11;8-7(9)6-4-2-1-3-5-6/h1-5H;1-5H,(H,8,9).
What are the key properties of benzoic acid;3-nitrobenzaldehyde?
benzoic acid;3-nitrobenzaldehyde has a molecular weight of 273.24 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;3-nitrobenzaldehyde is sourced from PubChem (CID 174639246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).