methyl 2-(4-bromoanilino)cyclohexa-1,3-diene-1-carboxylate

C14H14BrNO2 — CID 163532406

IUPACmethyl 2-(4-bromoanilino)cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(Br)cc2)C=CCC1
InChIInChI=1S/C14H14BrNO2/c1-18-14(17)12-4-2-3-5-13(12)16-11-8-6-10(15)7-9-11/h3,5-9,16H,2,4H2,1H3
InChIKeyDUCCHXLYZLLCRY-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.64
Rot. Bonds3

About methyl 2-(4-bromoanilino)cyclohexa-1,3-diene-1-carboxylate

methyl 2-(4-bromoanilino)cyclohexa-1,3-diene-1-carboxylate (PubChem CID 163532406) has the molecular formula C14H14BrNO2 and a molecular weight of 308.18 g/mol. Its IUPAC name is methyl 2-(4-bromoanilino)cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-bromoanilino)cyclohexa-1,3-diene-1-carboxylate
PubChem CID163532406
Molecular FormulaC14H14BrNO2
Molecular Weight308.18 g/mol
Exact Mass307.02
IUPAC Namemethyl 2-(4-bromoanilino)cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(Br)cc2)C=CCC1
InChIInChI=1S/C14H14BrNO2/c1-18-14(17)12-4-2-3-5-13(12)16-11-8-6-10(15)7-9-11/h3,5-9,16H,2,4H2,1H3
InChIKeyDUCCHXLYZLLCRY-UHFFFAOYSA-N
XLogP3.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 5-(4-bromoanilino)-5-oxopentanoate
CID 1799405
Methyl 4-(4-bromoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 10427225
Fumaric acid, (p-bromoanilino)-, diethyl ester
CID 21160908
ethyl (E)-3-(4-bromoanilino)-4,4,4-trifluorobut-2-enoate
CID 12173945
ethyl (E)-3-(3-bromoanilino)-4,4,4-trifluorobut-2-enoate
CID 166444307
ethyl (Z)-3-(4-bromoanilino)-3-phenylprop-2-enoate
CID 11688796
Ethyl (2z)-3-[(4-bromo-phenyl)-amino]-but-2-enoate
CID 15947943
Ethyl 3-(4-bromophenylamino)but-2-enoate
CID 68118748
butyl (E)-3-(4-bromoanilino)-3-(3-fluorophenyl)prop-2-enoate
CID 68882196
3-(4-Bromophenylamino)-3-(3-fluorophenyl)-acrylic acid butyl ester
CID 68882197
methyl 2-(4-bromo-2-fluoroanilino)-4-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 69286424
methyl 2-[(4-bromo-2-fluoroanilino)methyl]-6-oxo-1H-pyridine-3-carboxylate
CID 69286426

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromoanilino)cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 2-(4-bromoanilino)cyclohexa-1,3-diene-1-carboxylate (CID 163532406) is methyl 2-(4-bromoanilino)cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 2-(4-bromoanilino)cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 2-(4-bromoanilino)cyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=C(Nc2ccc(Br)cc2)C=CCC1.
What is the InChIKey of methyl 2-(4-bromoanilino)cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is DUCCHXLYZLLCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2/c1-18-14(17)12-4-2-3-5-13(12)16-11-8-6-10(15)7-9-11/h3,5-9,16H,2,4H2,1H3.
What are the key properties of methyl 2-(4-bromoanilino)cyclohexa-1,3-diene-1-carboxylate?
methyl 2-(4-bromoanilino)cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 308.18 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromoanilino)cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 163532406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).