4-[(2-bromo-3-chloroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile

C14H13BrClN3 — CID 103478607

IUPAC4-[(2-bromo-3-chloroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CNc2cccc(Cl)c2Br)cc(C#N)n1C
InChIInChI=1S/C14H13BrClN3/c1-9-10(6-11(7-17)19(9)2)8-18-13-5-3-4-12(16)14(13)15/h3-6,18H,8H2,1-2H3
InChIKeyLLVPYJOPMSVHOY-UHFFFAOYSA-N
MW338.64 g/mol
LogP4.23
Rot. Bonds3

About 4-[(2-bromo-3-chloroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile

4-[(2-bromo-3-chloroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 103478607) has the molecular formula C14H13BrClN3 and a molecular weight of 338.64 g/mol. Its IUPAC name is 4-[(2-bromo-3-chloroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[(2-bromo-3-chloroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID103478607
Molecular FormulaC14H13BrClN3
Molecular Weight338.64 g/mol
Exact Mass337.00
IUPAC Name4-[(2-bromo-3-chloroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CNc2cccc(Cl)c2Br)cc(C#N)n1C
InChIInChI=1S/C14H13BrClN3/c1-9-10(6-11(7-17)19(9)2)8-18-13-5-3-4-12(16)14(13)15/h3-6,18H,8H2,1-2H3
InChIKeyLLVPYJOPMSVHOY-UHFFFAOYSA-N
XLogP4.23
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.64
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2-bromo-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 114051573
4-[(3-bromoanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115584961
1,5-dimethyl-4-[(2-prop-2-enylsulfanylanilino)methyl]pyrrole-2-carbonitrile
CID 115743491
4-[(2-bromo-3-chloroanilino)methyl]-3-chlorobenzonitrile
CID 103479071
4-[(3-chloro-4-hydroxyanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 107678296
1,5-dimethyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile
CID 115977096
4-[[1-(2-chlorophenyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115572779
4-[[(6-chloro-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 113353601
1,5-dimethyl-4-[(naphthalen-2-ylamino)methyl]pyrrole-2-carbonitrile
CID 115584985
4-[[2-(4-hydroxypiperidin-1-yl)anilino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 86804897
3-chloro-2-fluoro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
CID 62474567
1,5-dimethyl-4-[[(6-methyl-3-pyridinyl)amino]methyl]pyrrole-2-carbonitrile
CID 115742362

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-3-chloroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[(2-bromo-3-chloroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 103478607) is 4-[(2-bromo-3-chloroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[(2-bromo-3-chloroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[(2-bromo-3-chloroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile is Cc1c(CNc2cccc(Cl)c2Br)cc(C#N)n1C.
What is the InChIKey of 4-[(2-bromo-3-chloroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is LLVPYJOPMSVHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClN3/c1-9-10(6-11(7-17)19(9)2)8-18-13-5-3-4-12(16)14(13)15/h3-6,18H,8H2,1-2H3.
What are the key properties of 4-[(2-bromo-3-chloroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[(2-bromo-3-chloroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 338.64 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-3-chloroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 103478607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).