4-[(2-bromoprop-2-enylamino)methyl]-1-methylpyrrole-2-carbonitrile

C10H12BrN3 — CID 103203579

IUPAC4-[(2-bromoprop-2-enylamino)methyl]-1-methylpyrrole-2-carbonitrile
SMILESC=C(Br)CNCc1cc(C#N)n(C)c1
InChIInChI=1S/C10H12BrN3/c1-8(11)5-13-6-9-3-10(4-12)14(2)7-9/h3,7,13H,1,5-6H2,2H3
InChIKeyCUWJAZDTDGWMKB-UHFFFAOYSA-N
MW254.13 g/mol
LogP1.89
Rot. Bonds4

About 4-[(2-bromoprop-2-enylamino)methyl]-1-methylpyrrole-2-carbonitrile

4-[(2-bromoprop-2-enylamino)methyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 103203579) has the molecular formula C10H12BrN3 and a molecular weight of 254.13 g/mol. Its IUPAC name is 4-[(2-bromoprop-2-enylamino)methyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[(2-bromoprop-2-enylamino)methyl]-1-methylpyrrole-2-carbonitrile
PubChem CID103203579
Molecular FormulaC10H12BrN3
Molecular Weight254.13 g/mol
Exact Mass253.02
IUPAC Name4-[(2-bromoprop-2-enylamino)methyl]-1-methylpyrrole-2-carbonitrile
SMILESC=C(Br)CNCc1cc(C#N)n(C)c1
InChIInChI=1S/C10H12BrN3/c1-8(11)5-13-6-9-3-10(4-12)14(2)7-9/h3,7,13H,1,5-6H2,2H3
InChIKeyCUWJAZDTDGWMKB-UHFFFAOYSA-N
XLogP1.89
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-4-[(2,2,2-trifluoroethylamino)methyl]pyrrole-2-carbonitrile
CID 103202437
4-[(2,2-dimethoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203040
4-[(2-methoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202449
4-[(cyclohexylmethylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202700
4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103203381
4-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203356
1-methyl-4-[(2,2,3-trimethylbutylamino)methyl]pyrrole-2-carbonitrile
CID 103527727
1-methyl-4-[(thiophen-3-ylmethylamino)methyl]pyrrole-2-carbonitrile
CID 103203285
4-[[2-(2-hydroxyethyl)pentylamino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103527429
1-methyl-4-[[(1-methylcyclopentyl)methylamino]methyl]pyrrole-2-carbonitrile
CID 103203301
4-[[(2-ethylphenyl)methylamino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103203340
1-methyl-4-[[(1-methylcyclobutyl)amino]methyl]pyrrole-2-carbonitrile
CID 103203606

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromoprop-2-enylamino)methyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-[(2-bromoprop-2-enylamino)methyl]-1-methylpyrrole-2-carbonitrile (CID 103203579) is 4-[(2-bromoprop-2-enylamino)methyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[(2-bromoprop-2-enylamino)methyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[(2-bromoprop-2-enylamino)methyl]-1-methylpyrrole-2-carbonitrile is C=C(Br)CNCc1cc(C#N)n(C)c1.
What is the InChIKey of 4-[(2-bromoprop-2-enylamino)methyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is CUWJAZDTDGWMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3/c1-8(11)5-13-6-9-3-10(4-12)14(2)7-9/h3,7,13H,1,5-6H2,2H3.
What are the key properties of 4-[(2-bromoprop-2-enylamino)methyl]-1-methylpyrrole-2-carbonitrile?
4-[(2-bromoprop-2-enylamino)methyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 254.13 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromoprop-2-enylamino)methyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 103203579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).