methyl 1-fluoro-4-(2-methylphenyl)-2-nitrocyclohexa-2,4-diene-1-carboxylate

C15H14FNO4 — CID 175308836

IUPACmethyl 1-fluoro-4-(2-methylphenyl)-2-nitrocyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1(F)CC=C(c2ccccc2C)C=C1[N+](=O)[O-]
InChIInChI=1S/C15H14FNO4/c1-10-5-3-4-6-12(10)11-7-8-15(16,14(18)21-2)13(9-11)17(19)20/h3-7,9H,8H2,1-2H3
InChIKeyYFUDVAFLAMXDPR-UHFFFAOYSA-N
MW291.28 g/mol
LogP2.82
Rot. Bonds3

About methyl 1-fluoro-4-(2-methylphenyl)-2-nitrocyclohexa-2,4-diene-1-carboxylate

methyl 1-fluoro-4-(2-methylphenyl)-2-nitrocyclohexa-2,4-diene-1-carboxylate (PubChem CID 175308836) has the molecular formula C15H14FNO4 and a molecular weight of 291.28 g/mol. Its IUPAC name is methyl 1-fluoro-4-(2-methylphenyl)-2-nitrocyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-fluoro-4-(2-methylphenyl)-2-nitrocyclohexa-2,4-diene-1-carboxylate
PubChem CID175308836
Molecular FormulaC15H14FNO4
Molecular Weight291.28 g/mol
Exact Mass291.09
IUPAC Namemethyl 1-fluoro-4-(2-methylphenyl)-2-nitrocyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1(F)CC=C(c2ccccc2C)C=C1[N+](=O)[O-]
InChIInChI=1S/C15H14FNO4/c1-10-5-3-4-6-12(10)11-7-8-15(16,14(18)21-2)13(9-11)17(19)20/h3-7,9H,8H2,1-2H3
InChIKeyYFUDVAFLAMXDPR-UHFFFAOYSA-N
XLogP2.82
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 methyl 1-fluoro-4-(2-methylphenyl)-2-nitrocyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 1-fluoro-4-(2-methylphenyl)-2-nitrocyclohexa-2,4-diene-1-carboxylate (CID 175308836) is methyl 1-fluoro-4-(2-methylphenyl)-2-nitrocyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 1-fluoro-4-(2-methylphenyl)-2-nitrocyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 1-fluoro-4-(2-methylphenyl)-2-nitrocyclohexa-2,4-diene-1-carboxylate is COC(=O)C1(F)CC=C(c2ccccc2C)C=C1[N+](=O)[O-].
What is the InChIKey of methyl 1-fluoro-4-(2-methylphenyl)-2-nitrocyclohexa-2,4-diene-1-carboxylate?
The InChIKey is YFUDVAFLAMXDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO4/c1-10-5-3-4-6-12(10)11-7-8-15(16,14(18)21-2)13(9-11)17(19)20/h3-7,9H,8H2,1-2H3.
What are the key properties of methyl 1-fluoro-4-(2-methylphenyl)-2-nitrocyclohexa-2,4-diene-1-carboxylate?
methyl 1-fluoro-4-(2-methylphenyl)-2-nitrocyclohexa-2,4-diene-1-carboxylate has a molecular weight of 291.28 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-fluoro-4-(2-methylphenyl)-2-nitrocyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 175308836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).