2-chloro-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile

C15H16ClN3 — CID 66411132

IUPAC2-chloro-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile
SMILESCCCn1cccc1CNc1ccc(Cl)c(C#N)c1
InChIInChI=1S/C15H16ClN3/c1-2-7-19-8-3-4-14(19)11-18-13-5-6-15(16)12(9-13)10-17/h3-6,8-9,18H,2,7,11H2,1H3
InChIKeyUCFKVDUGQUSKCN-UHFFFAOYSA-N
MW273.77 g/mol
LogP4.04
Rot. Bonds5

About 2-chloro-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile

2-chloro-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile (PubChem CID 66411132) has the molecular formula C15H16ClN3 and a molecular weight of 273.77 g/mol. Its IUPAC name is 2-chloro-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile
PubChem CID66411132
Molecular FormulaC15H16ClN3
Molecular Weight273.77 g/mol
Exact Mass273.10
IUPAC Name2-chloro-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile
SMILESCCCn1cccc1CNc1ccc(Cl)c(C#N)c1
InChIInChI=1S/C15H16ClN3/c1-2-7-19-8-3-4-14(19)11-18-13-5-6-15(16)12(9-13)10-17/h3-6,8-9,18H,2,7,11H2,1H3
InChIKeyUCFKVDUGQUSKCN-UHFFFAOYSA-N
XLogP4.04
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.77
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile?
The IUPAC name of 2-chloro-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile (CID 66411132) is 2-chloro-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-chloro-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile?
The canonical SMILES for 2-chloro-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile is CCCn1cccc1CNc1ccc(Cl)c(C#N)c1.
What is the InChIKey of 2-chloro-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile?
The InChIKey is UCFKVDUGQUSKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3/c1-2-7-19-8-3-4-14(19)11-18-13-5-6-15(16)12(9-13)10-17/h3-6,8-9,18H,2,7,11H2,1H3.
What are the key properties of 2-chloro-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile?
2-chloro-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile has a molecular weight of 273.77 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 66411132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).