(E)-3-(5-chloro-1H-indazol-3-yl)prop-2-enenitrile

C10H6ClN3 — CID 156806827

IUPAC(E)-3-(5-chloro-1H-indazol-3-yl)prop-2-enenitrile
SMILESN#C/C=C/c1n[nH]c2ccc(Cl)cc12
InChIInChI=1S/C10H6ClN3/c11-7-3-4-10-8(6-7)9(13-14-10)2-1-5-12/h1-4,6H,(H,13,14)/b2-1+
InChIKeyBIAIICQXQINHRJ-OWOJBTEDSA-N
MW203.63 g/mol
LogP2.75
Rot. Bonds1

About (E)-3-(5-chloro-1H-indazol-3-yl)prop-2-enenitrile

(E)-3-(5-chloro-1H-indazol-3-yl)prop-2-enenitrile (PubChem CID 156806827) has the molecular formula C10H6ClN3 and a molecular weight of 203.63 g/mol. Its IUPAC name is (E)-3-(5-chloro-1H-indazol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(5-chloro-1H-indazol-3-yl)prop-2-enenitrile
PubChem CID156806827
Molecular FormulaC10H6ClN3
Molecular Weight203.63 g/mol
Exact Mass203.03
IUPAC Name(E)-3-(5-chloro-1H-indazol-3-yl)prop-2-enenitrile
SMILESN#C/C=C/c1n[nH]c2ccc(Cl)cc12
InChIInChI=1S/C10H6ClN3/c11-7-3-4-10-8(6-7)9(13-14-10)2-1-5-12/h1-4,6H,(H,13,14)/b2-1+
InChIKeyBIAIICQXQINHRJ-OWOJBTEDSA-N
XLogP2.75
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.63
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

1H-Indazole, 5-chloro-
CID 69681
3-Amino-4-chloroindazole
CID 313444
7-Chloro-1H-indazole
CID 11116249
4-Chloro-1H-indazole
CID 393037
6-chloro-1H-indazole
CID 417524
3-methyl-1H-indazole
CID 820804
7-Chloro-1H-indazol-3-amine
CID 20135774
3-Chloro-1H-indazole
CID 95894
1H-Indazole-3-carbonitrile
CID 437556
6-chloro-1H-indazol-3-amine
CID 85628
3-(3-chlorophenyl)-5-phenyl-1H-pyrazole
CID 290613
3-Amino-5-chloro-1h-indazole
CID 21516164

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-1H-indazol-3-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(5-chloro-1H-indazol-3-yl)prop-2-enenitrile (CID 156806827) is (E)-3-(5-chloro-1H-indazol-3-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(5-chloro-1H-indazol-3-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(5-chloro-1H-indazol-3-yl)prop-2-enenitrile is N#C/C=C/c1n[nH]c2ccc(Cl)cc12.
What is the InChIKey of (E)-3-(5-chloro-1H-indazol-3-yl)prop-2-enenitrile?
The InChIKey is BIAIICQXQINHRJ-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H6ClN3/c11-7-3-4-10-8(6-7)9(13-14-10)2-1-5-12/h1-4,6H,(H,13,14)/b2-1+.
What are the key properties of (E)-3-(5-chloro-1H-indazol-3-yl)prop-2-enenitrile?
(E)-3-(5-chloro-1H-indazol-3-yl)prop-2-enenitrile has a molecular weight of 203.63 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-1H-indazol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 156806827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).