4-(4-fluoro-3-nitrophenyl)-4-methylcyclohexa-1,5-diene-1-carbaldehyde

C14H12FNO3 — CID 172566220

IUPAC4-(4-fluoro-3-nitrophenyl)-4-methylcyclohexa-1,5-diene-1-carbaldehyde
SMILESCC1(c2ccc(F)c([N+](=O)[O-])c2)C=CC(C=O)=CC1
InChIInChI=1S/C14H12FNO3/c1-14(6-4-10(9-17)5-7-14)11-2-3-12(15)13(8-11)16(18)19/h2-6,8-9H,7H2,1H3
InChIKeyJKXQQFORGRMNSK-UHFFFAOYSA-N
MW261.25 g/mol
LogP3.08
Rot. Bonds3

About 4-(4-fluoro-3-nitrophenyl)-4-methylcyclohexa-1,5-diene-1-carbaldehyde

4-(4-fluoro-3-nitrophenyl)-4-methylcyclohexa-1,5-diene-1-carbaldehyde (PubChem CID 172566220) has the molecular formula C14H12FNO3 and a molecular weight of 261.25 g/mol. Its IUPAC name is 4-(4-fluoro-3-nitrophenyl)-4-methylcyclohexa-1,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-(4-fluoro-3-nitrophenyl)-4-methylcyclohexa-1,5-diene-1-carbaldehyde
PubChem CID172566220
Molecular FormulaC14H12FNO3
Molecular Weight261.25 g/mol
Exact Mass261.08
IUPAC Name4-(4-fluoro-3-nitrophenyl)-4-methylcyclohexa-1,5-diene-1-carbaldehyde
SMILESCC1(c2ccc(F)c([N+](=O)[O-])c2)C=CC(C=O)=CC1
InChIInChI=1S/C14H12FNO3/c1-14(6-4-10(9-17)5-7-14)11-2-3-12(15)13(8-11)16(18)19/h2-6,8-9H,7H2,1H3
InChIKeyJKXQQFORGRMNSK-UHFFFAOYSA-N
XLogP3.08
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 53.08
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-(4-fluoro-3-nitrophenyl)-4-methylcyclohexa-1,5-diene-1-carbaldehyde?
The IUPAC name of 4-(4-fluoro-3-nitrophenyl)-4-methylcyclohexa-1,5-diene-1-carbaldehyde (CID 172566220) is 4-(4-fluoro-3-nitrophenyl)-4-methylcyclohexa-1,5-diene-1-carbaldehyde.
What is the SMILES notation for 4-(4-fluoro-3-nitrophenyl)-4-methylcyclohexa-1,5-diene-1-carbaldehyde?
The canonical SMILES for 4-(4-fluoro-3-nitrophenyl)-4-methylcyclohexa-1,5-diene-1-carbaldehyde is CC1(c2ccc(F)c([N+](=O)[O-])c2)C=CC(C=O)=CC1.
What is the InChIKey of 4-(4-fluoro-3-nitrophenyl)-4-methylcyclohexa-1,5-diene-1-carbaldehyde?
The InChIKey is JKXQQFORGRMNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO3/c1-14(6-4-10(9-17)5-7-14)11-2-3-12(15)13(8-11)16(18)19/h2-6,8-9H,7H2,1H3.
What are the key properties of 4-(4-fluoro-3-nitrophenyl)-4-methylcyclohexa-1,5-diene-1-carbaldehyde?
4-(4-fluoro-3-nitrophenyl)-4-methylcyclohexa-1,5-diene-1-carbaldehyde has a molecular weight of 261.25 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3-nitrophenyl)-4-methylcyclohexa-1,5-diene-1-carbaldehyde is sourced from PubChem (CID 172566220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).