methyl 3-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-2-methylbenzoate

C20H17BrN2O2 — CID 126015661

IUPACmethyl 3-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(/N=C/c2cccn2-c2cccc(Br)c2)c1C
InChIInChI=1S/C20H17BrN2O2/c1-14-18(20(24)25-2)9-4-10-19(14)22-13-17-8-5-11-23(17)16-7-3-6-15(21)12-16/h3-13H,1-2H3/b22-13+
InChIKeyUERLVMYWXLJCHA-LPYMAVHISA-N
MW397.27 g/mol
LogP5.09
Rot. Bonds4

About methyl 3-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-2-methylbenzoate

methyl 3-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-2-methylbenzoate (PubChem CID 126015661) has the molecular formula C20H17BrN2O2 and a molecular weight of 397.27 g/mol. Its IUPAC name is methyl 3-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-2-methylbenzoate
PubChem CID126015661
Molecular FormulaC20H17BrN2O2
Molecular Weight397.27 g/mol
Exact Mass396.05
IUPAC Namemethyl 3-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(/N=C/c2cccn2-c2cccc(Br)c2)c1C
InChIInChI=1S/C20H17BrN2O2/c1-14-18(20(24)25-2)9-4-10-19(14)22-13-17-8-5-11-23(17)16-7-3-6-15(21)12-16/h3-13H,1-2H3/b22-13+
InChIKeyUERLVMYWXLJCHA-LPYMAVHISA-N
XLogP5.09
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.27
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3-bromophenyl)pyrrol-2-yl]-N-(2,3-dichlorophenyl)methanimine
CID 126015515
4-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]phenol
CID 126017200
1-[(E)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(4-methoxyphenyl)urea
CID 126019313
methyl 2-methyl-3-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoate
CID 50854253
3-[[(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-methylbenzoic acid
CID 126019774
N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-fluorobenzamide
CID 126016581
4-[2-[(4-methoxycarbonyl-2-methylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126261923
1-[1-(3-bromophenyl)pyrrol-2-yl]-N-(4-phenylphenyl)methanimine
CID 126022684
N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3,4-dichlorobenzamide
CID 126025346
N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(dimethylamino)benzamide
CID 126027034
3-[2-(naphthalen-1-yliminomethyl)pyrrol-1-yl]benzoic acid
CID 126115370
1-[(E)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(2-chlorophenyl)urea
CID 126015964

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-2-methylbenzoate?
The IUPAC name of methyl 3-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-2-methylbenzoate (CID 126015661) is methyl 3-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-2-methylbenzoate is COC(=O)c1cccc(/N=C/c2cccn2-c2cccc(Br)c2)c1C.
What is the InChIKey of methyl 3-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-2-methylbenzoate?
The InChIKey is UERLVMYWXLJCHA-LPYMAVHISA-N. The full InChI is InChI=1S/C20H17BrN2O2/c1-14-18(20(24)25-2)9-4-10-19(14)22-13-17-8-5-11-23(17)16-7-3-6-15(21)12-16/h3-13H,1-2H3/b22-13+.
What are the key properties of methyl 3-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-2-methylbenzoate?
methyl 3-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-2-methylbenzoate has a molecular weight of 397.27 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-2-methylbenzoate is sourced from PubChem (CID 126015661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).