2-[4-[4-(aminomethyl)anilino]-5-chloro-6-oxopyridazin-1-yl]acetonitrile

C13H12ClN5O — CID 164618738

IUPAC2-[4-[4-(aminomethyl)anilino]-5-chloro-6-oxopyridazin-1-yl]acetonitrile
SMILESN#CCn1ncc(Nc2ccc(CN)cc2)c(Cl)c1=O
InChIInChI=1S/C13H12ClN5O/c14-12-11(8-17-19(6-5-15)13(12)20)18-10-3-1-9(7-16)2-4-10/h1-4,8,18H,6-7,16H2
InChIKeyGXHSEYWYHGZDGJ-UHFFFAOYSA-N
MW289.73 g/mol
LogP1.62
Rot. Bonds4

About 2-[4-[4-(aminomethyl)anilino]-5-chloro-6-oxopyridazin-1-yl]acetonitrile

2-[4-[4-(aminomethyl)anilino]-5-chloro-6-oxopyridazin-1-yl]acetonitrile (PubChem CID 164618738) has the molecular formula C13H12ClN5O and a molecular weight of 289.73 g/mol. Its IUPAC name is 2-[4-[4-(aminomethyl)anilino]-5-chloro-6-oxopyridazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[4-(aminomethyl)anilino]-5-chloro-6-oxopyridazin-1-yl]acetonitrile
PubChem CID164618738
Molecular FormulaC13H12ClN5O
Molecular Weight289.73 g/mol
Exact Mass289.07
IUPAC Name2-[4-[4-(aminomethyl)anilino]-5-chloro-6-oxopyridazin-1-yl]acetonitrile
SMILESN#CCn1ncc(Nc2ccc(CN)cc2)c(Cl)c1=O
InChIInChI=1S/C13H12ClN5O/c14-12-11(8-17-19(6-5-15)13(12)20)18-10-3-1-9(7-16)2-4-10/h1-4,8,18H,6-7,16H2
InChIKeyGXHSEYWYHGZDGJ-UHFFFAOYSA-N
XLogP1.62
TPSA96.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.73
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(aminomethyl)anilino]-5-chloro-6-oxopyridazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[4-(aminomethyl)anilino]-5-chloro-6-oxopyridazin-1-yl]acetonitrile (CID 164618738) is 2-[4-[4-(aminomethyl)anilino]-5-chloro-6-oxopyridazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[4-(aminomethyl)anilino]-5-chloro-6-oxopyridazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[4-(aminomethyl)anilino]-5-chloro-6-oxopyridazin-1-yl]acetonitrile is N#CCn1ncc(Nc2ccc(CN)cc2)c(Cl)c1=O.
What is the InChIKey of 2-[4-[4-(aminomethyl)anilino]-5-chloro-6-oxopyridazin-1-yl]acetonitrile?
The InChIKey is GXHSEYWYHGZDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O/c14-12-11(8-17-19(6-5-15)13(12)20)18-10-3-1-9(7-16)2-4-10/h1-4,8,18H,6-7,16H2.
What are the key properties of 2-[4-[4-(aminomethyl)anilino]-5-chloro-6-oxopyridazin-1-yl]acetonitrile?
2-[4-[4-(aminomethyl)anilino]-5-chloro-6-oxopyridazin-1-yl]acetonitrile has a molecular weight of 289.73 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(aminomethyl)anilino]-5-chloro-6-oxopyridazin-1-yl]acetonitrile is sourced from PubChem (CID 164618738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).