4-methyl-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde

C14H13NO3 — CID 24859257

IUPAC4-methyl-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde
SMILESCC1=CC=C(C=O)C(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H13NO3/c1-10-2-3-12(9-16)14(8-10)11-4-6-13(7-5-11)15(17)18/h2-7,9,14H,8H2,1H3
InChIKeyMUUBMFMHSVWSJI-UHFFFAOYSA-N
MW243.26 g/mol
LogP3.15
Rot. Bonds3

About 4-methyl-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde

4-methyl-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 24859257) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 4-methyl-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-methyl-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde
PubChem CID24859257
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name4-methyl-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde
SMILESCC1=CC=C(C=O)C(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H13NO3/c1-10-2-3-12(9-16)14(8-10)11-4-6-13(7-5-11)15(17)18/h2-7,9,14H,8H2,1H3
InChIKeyMUUBMFMHSVWSJI-UHFFFAOYSA-N
XLogP3.15
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 53.15
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 4-methyl-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde (CID 24859257) is 4-methyl-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 4-methyl-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 4-methyl-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde is CC1=CC=C(C=O)C(c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 4-methyl-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is MUUBMFMHSVWSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c1-10-2-3-12(9-16)14(8-10)11-4-6-13(7-5-11)15(17)18/h2-7,9,14H,8H2,1H3.
What are the key properties of 4-methyl-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde?
4-methyl-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 243.26 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 24859257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).