2-[4-(bromomethyl)phenyl]-5-chloro-1-methylpyrrole-3-carbonitrile

C13H10BrClN2 — CID 19759299

IUPAC2-[4-(bromomethyl)phenyl]-5-chloro-1-methylpyrrole-3-carbonitrile
SMILESCn1c(Cl)cc(C#N)c1-c1ccc(CBr)cc1
InChIInChI=1S/C13H10BrClN2/c1-17-12(15)6-11(8-16)13(17)10-4-2-9(7-14)3-5-10/h2-6H,7H2,1H3
InChIKeySTHGQKNCEHBBCJ-UHFFFAOYSA-N
MW309.59 g/mol
LogP4.11
Rot. Bonds2

About 2-[4-(bromomethyl)phenyl]-5-chloro-1-methylpyrrole-3-carbonitrile

2-[4-(bromomethyl)phenyl]-5-chloro-1-methylpyrrole-3-carbonitrile (PubChem CID 19759299) has the molecular formula C13H10BrClN2 and a molecular weight of 309.59 g/mol. Its IUPAC name is 2-[4-(bromomethyl)phenyl]-5-chloro-1-methylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(bromomethyl)phenyl]-5-chloro-1-methylpyrrole-3-carbonitrile
PubChem CID19759299
Molecular FormulaC13H10BrClN2
Molecular Weight309.59 g/mol
Exact Mass307.97
IUPAC Name2-[4-(bromomethyl)phenyl]-5-chloro-1-methylpyrrole-3-carbonitrile
SMILESCn1c(Cl)cc(C#N)c1-c1ccc(CBr)cc1
InChIInChI=1S/C13H10BrClN2/c1-17-12(15)6-11(8-16)13(17)10-4-2-9(7-14)3-5-10/h2-6H,7H2,1H3
InChIKeySTHGQKNCEHBBCJ-UHFFFAOYSA-N
XLogP4.11
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.59
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(bromomethyl)-2-[4-(bromomethyl)phenyl]benzonitrile
CID 139840124
4-(bromomethyl)benzene-1,2-dicarbonitrile
CID 18779776
5-methanethioyl-1-methyl-2-phenylpyrrole-3-carbonitrile
CID 142275910
3-chloro-2-(4-methoxyphenyl)-1-methylindole-5,6-dicarbonitrile
CID 118727528
5-ethyl-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-methylpyrrole-3-carbonitrile
CID 67885969
4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile
CID 106792266
1,2,4,5-tetrakis[4-(bromomethyl)phenyl]benzene
CID 5064576
2-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-ethyl-1-methylpyrrole-3-carbonitrile
CID 154446585
[4-[4-(bromomethyl)phenyl]phenyl]-(3,4-dichlorophenyl)methanone
CID 19043698
4-(bromomethyl)-2-fluorobenzonitrile;ethane;2-iodopropane
CID 91540857
1-(bromomethyl)-4-(4-methylphenyl)benzene;methane
CID 157394028
methyl 4-(bromomethyl)-2-chloro-6-cyanobenzoate
CID 131305909

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)phenyl]-5-chloro-1-methylpyrrole-3-carbonitrile?
The IUPAC name of 2-[4-(bromomethyl)phenyl]-5-chloro-1-methylpyrrole-3-carbonitrile (CID 19759299) is 2-[4-(bromomethyl)phenyl]-5-chloro-1-methylpyrrole-3-carbonitrile.
What is the SMILES notation for 2-[4-(bromomethyl)phenyl]-5-chloro-1-methylpyrrole-3-carbonitrile?
The canonical SMILES for 2-[4-(bromomethyl)phenyl]-5-chloro-1-methylpyrrole-3-carbonitrile is Cn1c(Cl)cc(C#N)c1-c1ccc(CBr)cc1.
What is the InChIKey of 2-[4-(bromomethyl)phenyl]-5-chloro-1-methylpyrrole-3-carbonitrile?
The InChIKey is STHGQKNCEHBBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2/c1-17-12(15)6-11(8-16)13(17)10-4-2-9(7-14)3-5-10/h2-6H,7H2,1H3.
What are the key properties of 2-[4-(bromomethyl)phenyl]-5-chloro-1-methylpyrrole-3-carbonitrile?
2-[4-(bromomethyl)phenyl]-5-chloro-1-methylpyrrole-3-carbonitrile has a molecular weight of 309.59 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)phenyl]-5-chloro-1-methylpyrrole-3-carbonitrile is sourced from PubChem (CID 19759299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).