methyl 2-[(1-amino-2-chloroethylidene)amino]-5-bromo-4-methylbenzoate

C11H12BrClN2O2 — CID 169369184

IUPACmethyl 2-[(1-amino-2-chloroethylidene)amino]-5-bromo-4-methylbenzoate
SMILESCOC(=O)c1cc(Br)c(C)cc1/N=C(/N)CCl
InChIInChI=1S/C11H12BrClN2O2/c1-6-3-9(15-10(14)5-13)7(4-8(6)12)11(16)17-2/h3-4H,5H2,1-2H3,(H2,14,15)
InChIKeyOEELCVOITLCMEU-UHFFFAOYSA-N
MW319.59 g/mol
LogP2.77
Rot. Bonds3

About methyl 2-[(1-amino-2-chloroethylidene)amino]-5-bromo-4-methylbenzoate

methyl 2-[(1-amino-2-chloroethylidene)amino]-5-bromo-4-methylbenzoate (PubChem CID 169369184) has the molecular formula C11H12BrClN2O2 and a molecular weight of 319.59 g/mol. Its IUPAC name is methyl 2-[(1-amino-2-chloroethylidene)amino]-5-bromo-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[(1-amino-2-chloroethylidene)amino]-5-bromo-4-methylbenzoate
PubChem CID169369184
Molecular FormulaC11H12BrClN2O2
Molecular Weight319.59 g/mol
Exact Mass317.98
IUPAC Namemethyl 2-[(1-amino-2-chloroethylidene)amino]-5-bromo-4-methylbenzoate
SMILESCOC(=O)c1cc(Br)c(C)cc1/N=C(/N)CCl
InChIInChI=1S/C11H12BrClN2O2/c1-6-3-9(15-10(14)5-13)7(4-8(6)12)11(16)17-2/h3-4H,5H2,1-2H3,(H2,14,15)
InChIKeyOEELCVOITLCMEU-UHFFFAOYSA-N
XLogP2.77
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.59
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 2-[(1-amino-2-chloroethylidene)amino]-5-bromo-4-methylbenzoate with MolForge

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Related Compounds

methyl 6-[(1-amino-2-chloroethylidene)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 169367570
2-chloro-N'-(2,5-dibromo-4-methylphenyl)ethanimidamide
CID 169368149
methyl 4-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoate
CID 169364915
methyl 2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoate
CID 169368257
N'-(5-bromo-2-methylphenyl)-2-chloroethanimidamide
CID 169369563
methyl 4-bromo-2-hydroxy-5-methylbenzoate
CID 66611909
1-(5-bromo-2-methoxy-4-methylphenyl)-2-chloroethanone
CID 65439722
N'-(5-bromo-2-chloro-3-methylphenyl)-2-chloroethanimidamide
CID 169366991
methyl 3-[(1-amino-2-chloroethylidene)amino]-2,6-difluorobenzoate
CID 169365406
4-[(1-amino-2-chloroethylidene)amino]-5-chloro-2-methoxybenzoic acid
CID 169365021
N'-(4-acetyl-2-bromophenyl)-2-chloroethanimidamide
CID 169365573
N'-(2-bromo-4-ethylphenyl)-2-chloroethanimidamide
CID 169365471

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-amino-2-chloroethylidene)amino]-5-bromo-4-methylbenzoate?
The IUPAC name of methyl 2-[(1-amino-2-chloroethylidene)amino]-5-bromo-4-methylbenzoate (CID 169369184) is methyl 2-[(1-amino-2-chloroethylidene)amino]-5-bromo-4-methylbenzoate.
What is the SMILES notation for methyl 2-[(1-amino-2-chloroethylidene)amino]-5-bromo-4-methylbenzoate?
The canonical SMILES for methyl 2-[(1-amino-2-chloroethylidene)amino]-5-bromo-4-methylbenzoate is COC(=O)c1cc(Br)c(C)cc1/N=C(/N)CCl.
What is the InChIKey of methyl 2-[(1-amino-2-chloroethylidene)amino]-5-bromo-4-methylbenzoate?
The InChIKey is OEELCVOITLCMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN2O2/c1-6-3-9(15-10(14)5-13)7(4-8(6)12)11(16)17-2/h3-4H,5H2,1-2H3,(H2,14,15).
What are the key properties of methyl 2-[(1-amino-2-chloroethylidene)amino]-5-bromo-4-methylbenzoate?
methyl 2-[(1-amino-2-chloroethylidene)amino]-5-bromo-4-methylbenzoate has a molecular weight of 319.59 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-amino-2-chloroethylidene)amino]-5-bromo-4-methylbenzoate is sourced from PubChem (CID 169369184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).