2-benzyl-6-methyl-3-nitrobenzaldehyde

C15H13NO3 — CID 58374389

IUPAC2-benzyl-6-methyl-3-nitrobenzaldehyde
SMILESCc1ccc([N+](=O)[O-])c(Cc2ccccc2)c1C=O
InChIInChI=1S/C15H13NO3/c1-11-7-8-15(16(18)19)13(14(11)10-17)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3
InChIKeyRURLRXHTHRNHPN-UHFFFAOYSA-N
MW255.27 g/mol
LogP3.31
Rot. Bonds4

About 2-benzyl-6-methyl-3-nitrobenzaldehyde

2-benzyl-6-methyl-3-nitrobenzaldehyde (PubChem CID 58374389) has the molecular formula C15H13NO3 and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-benzyl-6-methyl-3-nitrobenzaldehyde.

Molecular Properties

Compound Name2-benzyl-6-methyl-3-nitrobenzaldehyde
PubChem CID58374389
Molecular FormulaC15H13NO3
Molecular Weight255.27 g/mol
Exact Mass255.09
IUPAC Name2-benzyl-6-methyl-3-nitrobenzaldehyde
SMILESCc1ccc([N+](=O)[O-])c(Cc2ccccc2)c1C=O
InChIInChI=1S/C15H13NO3/c1-11-7-8-15(16(18)19)13(14(11)10-17)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3
InChIKeyRURLRXHTHRNHPN-UHFFFAOYSA-N
XLogP3.31
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 53.31
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

2-chloro-6-methyl-3-nitrobenzaldehyde
CID 119014184
2-benzyl-3-methyl-4-nitrobenzoic acid
CID 22321881
4-benzyl-3-methyl-5-nitro-2H-indazole
CID 141012681
N-[(2-methyl-6-nitrophenyl)methyl]-2-phenylethanamine
CID 142706104
[3-benzyl-2-(methylaminomethyl)-4-nitrobenzoyl] 3-benzyl-2-(methylaminomethyl)-4-nitrobenzoate
CID 154637217
2-benzyl-3,4-dimethyl-5-nitro-1-benzofuran
CID 67447717
5-benzyl-2-nitroaniline
CID 166873369
5-benzyl-2-hydroxy-3-nitrobenzaldehyde
CID 871077
6-chloro-2-methyl-3-nitrobenzaldehyde
CID 130848770
3-chloro-2-methyl-6-nitrobenzaldehyde
CID 130966517
4-(2-methyl-6-nitrophenyl)but-3-enal
CID 170482299
3-benzoyl-2-(dimethylamino)-6-nitrobenzaldehyde
CID 158057003

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-methyl-3-nitrobenzaldehyde?
The IUPAC name of 2-benzyl-6-methyl-3-nitrobenzaldehyde (CID 58374389) is 2-benzyl-6-methyl-3-nitrobenzaldehyde.
What is the SMILES notation for 2-benzyl-6-methyl-3-nitrobenzaldehyde?
The canonical SMILES for 2-benzyl-6-methyl-3-nitrobenzaldehyde is Cc1ccc([N+](=O)[O-])c(Cc2ccccc2)c1C=O.
What is the InChIKey of 2-benzyl-6-methyl-3-nitrobenzaldehyde?
The InChIKey is RURLRXHTHRNHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3/c1-11-7-8-15(16(18)19)13(14(11)10-17)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3.
What are the key properties of 2-benzyl-6-methyl-3-nitrobenzaldehyde?
2-benzyl-6-methyl-3-nitrobenzaldehyde has a molecular weight of 255.27 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-methyl-3-nitrobenzaldehyde is sourced from PubChem (CID 58374389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).