4-amino-1-butyl-5-chloropyrrole-2-carbonitrile

C9H12ClN3 — CID 100775495

IUPAC4-amino-1-butyl-5-chloropyrrole-2-carbonitrile
SMILESCCCCn1c(C#N)cc(N)c1Cl
InChIInChI=1S/C9H12ClN3/c1-2-3-4-13-7(6-11)5-8(12)9(13)10/h5H,2-4,12H2,1H3
InChIKeyIXAAFJGVJBGLIJ-UHFFFAOYSA-N
MW197.67 g/mol
LogP2.40
Rot. Bonds3

About 4-amino-1-butyl-5-chloropyrrole-2-carbonitrile

4-amino-1-butyl-5-chloropyrrole-2-carbonitrile (PubChem CID 100775495) has the molecular formula C9H12ClN3 and a molecular weight of 197.67 g/mol. Its IUPAC name is 4-amino-1-butyl-5-chloropyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-1-butyl-5-chloropyrrole-2-carbonitrile
PubChem CID100775495
Molecular FormulaC9H12ClN3
Molecular Weight197.67 g/mol
Exact Mass197.07
IUPAC Name4-amino-1-butyl-5-chloropyrrole-2-carbonitrile
SMILESCCCCn1c(C#N)cc(N)c1Cl
InChIInChI=1S/C9H12ClN3/c1-2-3-4-13-7(6-11)5-8(12)9(13)10/h5H,2-4,12H2,1H3
InChIKeyIXAAFJGVJBGLIJ-UHFFFAOYSA-N
XLogP2.40
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.67
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-1-butyl-5-phenoxypyrrole-2-carbonitrile
CID 100773287
4-amino-5-(2-methylpropyl)-1-pentylpyrrole-2-carbonitrile
CID 100767517
4-amino-1-butyl-5-(3-methylphenoxy)pyrrole-2-carbonitrile
CID 100773534
4-amino-1-[2-(4-chlorophenoxy)ethyl]-5-pentylpyrrole-2-carbonitrile
CID 100770010
4-amino-5-(1-methoxypropan-2-yloxy)-1-pentylpyrrole-2-carbonitrile
CID 133168457
4-amino-5-chloro-1-(naphthalen-1-ylmethyl)pyrrole-2-carbonitrile
CID 100775576
4-amino-5-(2-chlorophenoxy)-1-propylpyrrole-2-carbonitrile
CID 100773761
4-amino-1-[(4-methoxyphenyl)methyl]-5-pentylpyrrole-2-carbonitrile
CID 100768502
1,5-dibutylpyrrole-2-carbonitrile
CID 100793160
6-amino-1-butyl-4-methyl-2-oxopyridine-3-carbonitrile
CID 4557970
4-amino-5-(1,3-benzodioxol-5-yloxy)-1-pentylpyrrole-2-carbonitrile
CID 100774825
4-amino-5-(2-ethoxyethoxy)-1-propylpyrrole-2-carbonitrile
CID 100772841

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-butyl-5-chloropyrrole-2-carbonitrile?
The IUPAC name of 4-amino-1-butyl-5-chloropyrrole-2-carbonitrile (CID 100775495) is 4-amino-1-butyl-5-chloropyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-1-butyl-5-chloropyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-1-butyl-5-chloropyrrole-2-carbonitrile is CCCCn1c(C#N)cc(N)c1Cl.
What is the InChIKey of 4-amino-1-butyl-5-chloropyrrole-2-carbonitrile?
The InChIKey is IXAAFJGVJBGLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3/c1-2-3-4-13-7(6-11)5-8(12)9(13)10/h5H,2-4,12H2,1H3.
What are the key properties of 4-amino-1-butyl-5-chloropyrrole-2-carbonitrile?
4-amino-1-butyl-5-chloropyrrole-2-carbonitrile has a molecular weight of 197.67 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-butyl-5-chloropyrrole-2-carbonitrile is sourced from PubChem (CID 100775495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).