methyl 3-amino-4-[(2Z,4E)-4,6-dichlorohexa-2,4-dien-3-yl]benzoate

C14H15Cl2NO2 — CID 143743861

IUPACmethyl 3-amino-4-[(2Z,4E)-4,6-dichlorohexa-2,4-dien-3-yl]benzoate
SMILESC/C=C(C(\Cl)=C/CCl)/c1ccc(C(=O)OC)cc1N
InChIInChI=1S/C14H15Cl2NO2/c1-3-10(12(16)6-7-15)11-5-4-9(8-13(11)17)14(18)19-2/h3-6,8H,7,17H2,1-2H3/b10-3-,12-6+
InChIKeyOHKMXOCJCKWJGD-AQLOUXERSA-N
MW300.19 g/mol
LogP3.82
Rot. Bonds4

About methyl 3-amino-4-[(2Z,4E)-4,6-dichlorohexa-2,4-dien-3-yl]benzoate

methyl 3-amino-4-[(2Z,4E)-4,6-dichlorohexa-2,4-dien-3-yl]benzoate (PubChem CID 143743861) has the molecular formula C14H15Cl2NO2 and a molecular weight of 300.19 g/mol. Its IUPAC name is methyl 3-amino-4-[(2Z,4E)-4,6-dichlorohexa-2,4-dien-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[(2Z,4E)-4,6-dichlorohexa-2,4-dien-3-yl]benzoate
PubChem CID143743861
Molecular FormulaC14H15Cl2NO2
Molecular Weight300.19 g/mol
Exact Mass299.05
IUPAC Namemethyl 3-amino-4-[(2Z,4E)-4,6-dichlorohexa-2,4-dien-3-yl]benzoate
SMILESC/C=C(C(\Cl)=C/CCl)/c1ccc(C(=O)OC)cc1N
InChIInChI=1S/C14H15Cl2NO2/c1-3-10(12(16)6-7-15)11-5-4-9(8-13(11)17)14(18)19-2/h3-6,8H,7,17H2,1-2H3/b10-3-,12-6+
InChIKeyOHKMXOCJCKWJGD-AQLOUXERSA-N
XLogP3.82
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 53.82
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-4-(3-chloropropanoyl)benzoate
CID 134648540
methyl 3-amino-4-(3-aminopropanoyl)benzoate
CID 129264159
methyl 3-amino-4-(3-bromopropanoyl)benzoate
CID 134648523
methyl 3-amino-4-[2-(2-amino-4-methoxycarbonylphenyl)ethenyl]benzoate
CID 91202728
methyl 2-amino-4-propanoylbenzoate
CID 134648502
methyl 4-carbamoyl-3-chlorobenzoate
CID 171338558
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
methyl 3-amino-4-hydrazinylbenzoate
CID 22411187
methyl 4-(3-chloropropanoyl)-3-methylbenzoate
CID 134613629
methyl 4-amino-3-methoxybenzoate
CID 602411
methyl 3-amino-4-(4-chloro-2-methylbutan-2-yl)sulfanylbenzoate
CID 67242880

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[(2Z,4E)-4,6-dichlorohexa-2,4-dien-3-yl]benzoate?
The IUPAC name of methyl 3-amino-4-[(2Z,4E)-4,6-dichlorohexa-2,4-dien-3-yl]benzoate (CID 143743861) is methyl 3-amino-4-[(2Z,4E)-4,6-dichlorohexa-2,4-dien-3-yl]benzoate.
What is the SMILES notation for methyl 3-amino-4-[(2Z,4E)-4,6-dichlorohexa-2,4-dien-3-yl]benzoate?
The canonical SMILES for methyl 3-amino-4-[(2Z,4E)-4,6-dichlorohexa-2,4-dien-3-yl]benzoate is C/C=C(C(\Cl)=C/CCl)/c1ccc(C(=O)OC)cc1N.
What is the InChIKey of methyl 3-amino-4-[(2Z,4E)-4,6-dichlorohexa-2,4-dien-3-yl]benzoate?
The InChIKey is OHKMXOCJCKWJGD-AQLOUXERSA-N. The full InChI is InChI=1S/C14H15Cl2NO2/c1-3-10(12(16)6-7-15)11-5-4-9(8-13(11)17)14(18)19-2/h3-6,8H,7,17H2,1-2H3/b10-3-,12-6+.
What are the key properties of methyl 3-amino-4-[(2Z,4E)-4,6-dichlorohexa-2,4-dien-3-yl]benzoate?
methyl 3-amino-4-[(2Z,4E)-4,6-dichlorohexa-2,4-dien-3-yl]benzoate has a molecular weight of 300.19 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[(2Z,4E)-4,6-dichlorohexa-2,4-dien-3-yl]benzoate is sourced from PubChem (CID 143743861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).