4-methylbenzaldehyde;4-nitrobenzaldehyde

C15H13NO4 — CID 19356878

IUPAC4-methylbenzaldehyde;4-nitrobenzaldehyde
SMILESCc1ccc(C=O)cc1.O=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H8O.C7H5NO3/c1-7-2-4-8(6-9)5-3-7;9-5-6-1-3-7(4-2-6)8(10)11/h2-6H,1H3;1-5H
InChIKeyVAAKYSFVIFFXNF-UHFFFAOYSA-N
MW271.27 g/mol
LogP3.21
Rot. Bonds3

About 4-methylbenzaldehyde;4-nitrobenzaldehyde

4-methylbenzaldehyde;4-nitrobenzaldehyde (PubChem CID 19356878) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 4-methylbenzaldehyde;4-nitrobenzaldehyde.

Molecular Properties

Compound Name4-methylbenzaldehyde;4-nitrobenzaldehyde
PubChem CID19356878
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name4-methylbenzaldehyde;4-nitrobenzaldehyde
SMILESCc1ccc(C=O)cc1.O=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H8O.C7H5NO3/c1-7-2-4-8(6-9)5-3-7;9-5-6-1-3-7(4-2-6)8(10)11/h2-6H,1H3;1-5H
InChIKeyVAAKYSFVIFFXNF-UHFFFAOYSA-N
XLogP3.21
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 53.21
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzaldehyde;4-nitrobenzaldehyde?
The IUPAC name of 4-methylbenzaldehyde;4-nitrobenzaldehyde (CID 19356878) is 4-methylbenzaldehyde;4-nitrobenzaldehyde.
What is the SMILES notation for 4-methylbenzaldehyde;4-nitrobenzaldehyde?
The canonical SMILES for 4-methylbenzaldehyde;4-nitrobenzaldehyde is Cc1ccc(C=O)cc1.O=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-methylbenzaldehyde;4-nitrobenzaldehyde?
The InChIKey is VAAKYSFVIFFXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O.C7H5NO3/c1-7-2-4-8(6-9)5-3-7;9-5-6-1-3-7(4-2-6)8(10)11/h2-6H,1H3;1-5H.
What are the key properties of 4-methylbenzaldehyde;4-nitrobenzaldehyde?
4-methylbenzaldehyde;4-nitrobenzaldehyde has a molecular weight of 271.27 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzaldehyde;4-nitrobenzaldehyde is sourced from PubChem (CID 19356878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).