(E)-3-(3-chloro-1-methylindazol-5-yl)prop-2-en-1-amine

C11H12ClN3 — CID 117317344

IUPAC(E)-3-(3-chloro-1-methylindazol-5-yl)prop-2-en-1-amine
SMILESCn1nc(Cl)c2cc(/C=C/CN)ccc21
InChIInChI=1S/C11H12ClN3/c1-15-10-5-4-8(3-2-6-13)7-9(10)11(12)14-15/h2-5,7H,6,13H2,1H3/b3-2+
InChIKeyMLIHTUXNFHYBAB-NSCUHMNNSA-N
MW221.69 g/mol
LogP2.20
Rot. Bonds2

About (E)-3-(3-chloro-1-methylindazol-5-yl)prop-2-en-1-amine

(E)-3-(3-chloro-1-methylindazol-5-yl)prop-2-en-1-amine (PubChem CID 117317344) has the molecular formula C11H12ClN3 and a molecular weight of 221.69 g/mol. Its IUPAC name is (E)-3-(3-chloro-1-methylindazol-5-yl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(3-chloro-1-methylindazol-5-yl)prop-2-en-1-amine
PubChem CID117317344
Molecular FormulaC11H12ClN3
Molecular Weight221.69 g/mol
Exact Mass221.07
IUPAC Name(E)-3-(3-chloro-1-methylindazol-5-yl)prop-2-en-1-amine
SMILESCn1nc(Cl)c2cc(/C=C/CN)ccc21
InChIInChI=1S/C11H12ClN3/c1-15-10-5-4-8(3-2-6-13)7-9(10)11(12)14-15/h2-5,7H,6,13H2,1H3/b3-2+
InChIKeyMLIHTUXNFHYBAB-NSCUHMNNSA-N
XLogP2.20
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-1-methylindazol-5-yl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(3-chloro-1-methylindazol-5-yl)prop-2-en-1-amine (CID 117317344) is (E)-3-(3-chloro-1-methylindazol-5-yl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(3-chloro-1-methylindazol-5-yl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(3-chloro-1-methylindazol-5-yl)prop-2-en-1-amine is Cn1nc(Cl)c2cc(/C=C/CN)ccc21.
What is the InChIKey of (E)-3-(3-chloro-1-methylindazol-5-yl)prop-2-en-1-amine?
The InChIKey is MLIHTUXNFHYBAB-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H12ClN3/c1-15-10-5-4-8(3-2-6-13)7-9(10)11(12)14-15/h2-5,7H,6,13H2,1H3/b3-2+.
What are the key properties of (E)-3-(3-chloro-1-methylindazol-5-yl)prop-2-en-1-amine?
(E)-3-(3-chloro-1-methylindazol-5-yl)prop-2-en-1-amine has a molecular weight of 221.69 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-1-methylindazol-5-yl)prop-2-en-1-amine is sourced from PubChem (CID 117317344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).