methyl 4-(3-aminophenyl)-1-chloro-5-methylcyclohexa-2,4-diene-1-carboxylate

C15H16ClNO2 — CID 67066037

IUPACmethyl 4-(3-aminophenyl)-1-chloro-5-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1(Cl)C=CC(c2cccc(N)c2)=C(C)C1
InChIInChI=1S/C15H16ClNO2/c1-10-9-15(16,14(18)19-2)7-6-13(10)11-4-3-5-12(17)8-11/h3-8H,9,17H2,1-2H3
InChIKeyCTLKUKODCRALGU-UHFFFAOYSA-N
MW277.75 g/mol
LogP3.15
Rot. Bonds2

About methyl 4-(3-aminophenyl)-1-chloro-5-methylcyclohexa-2,4-diene-1-carboxylate

methyl 4-(3-aminophenyl)-1-chloro-5-methylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 67066037) has the molecular formula C15H16ClNO2 and a molecular weight of 277.75 g/mol. Its IUPAC name is methyl 4-(3-aminophenyl)-1-chloro-5-methylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-aminophenyl)-1-chloro-5-methylcyclohexa-2,4-diene-1-carboxylate
PubChem CID67066037
Molecular FormulaC15H16ClNO2
Molecular Weight277.75 g/mol
Exact Mass277.09
IUPAC Namemethyl 4-(3-aminophenyl)-1-chloro-5-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1(Cl)C=CC(c2cccc(N)c2)=C(C)C1
InChIInChI=1S/C15H16ClNO2/c1-10-9-15(16,14(18)19-2)7-6-13(10)11-4-3-5-12(17)8-11/h3-8H,9,17H2,1-2H3
InChIKeyCTLKUKODCRALGU-UHFFFAOYSA-N
XLogP3.15
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-aminophenyl)-1-chloro-5-methylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 4-(3-aminophenyl)-1-chloro-5-methylcyclohexa-2,4-diene-1-carboxylate (CID 67066037) is methyl 4-(3-aminophenyl)-1-chloro-5-methylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 4-(3-aminophenyl)-1-chloro-5-methylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 4-(3-aminophenyl)-1-chloro-5-methylcyclohexa-2,4-diene-1-carboxylate is COC(=O)C1(Cl)C=CC(c2cccc(N)c2)=C(C)C1.
What is the InChIKey of methyl 4-(3-aminophenyl)-1-chloro-5-methylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is CTLKUKODCRALGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2/c1-10-9-15(16,14(18)19-2)7-6-13(10)11-4-3-5-12(17)8-11/h3-8H,9,17H2,1-2H3.
What are the key properties of methyl 4-(3-aminophenyl)-1-chloro-5-methylcyclohexa-2,4-diene-1-carboxylate?
methyl 4-(3-aminophenyl)-1-chloro-5-methylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 277.75 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-aminophenyl)-1-chloro-5-methylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 67066037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).