2-(7-chloro-5-nitroindazol-1-yl)-N-(2-cyanoethyl)-N-ethylacetamide

C14H14ClN5O3 — CID 86790534

IUPAC2-(7-chloro-5-nitroindazol-1-yl)-N-(2-cyanoethyl)-N-ethylacetamide
SMILESCCN(CCC#N)C(=O)Cn1ncc2cc([N+](=O)[O-])cc(Cl)c21
InChIInChI=1S/C14H14ClN5O3/c1-2-18(5-3-4-16)13(21)9-19-14-10(8-17-19)6-11(20(22)23)7-12(14)15/h6-8H,2-3,5,9H2,1H3
InChIKeyRWACVPLOUCHOJY-UHFFFAOYSA-N
MW335.75 g/mol
LogP2.36
Rot. Bonds6

About 2-(7-chloro-5-nitroindazol-1-yl)-N-(2-cyanoethyl)-N-ethylacetamide

2-(7-chloro-5-nitroindazol-1-yl)-N-(2-cyanoethyl)-N-ethylacetamide (PubChem CID 86790534) has the molecular formula C14H14ClN5O3 and a molecular weight of 335.75 g/mol. Its IUPAC name is 2-(7-chloro-5-nitroindazol-1-yl)-N-(2-cyanoethyl)-N-ethylacetamide.

Molecular Properties

Compound Name2-(7-chloro-5-nitroindazol-1-yl)-N-(2-cyanoethyl)-N-ethylacetamide
PubChem CID86790534
Molecular FormulaC14H14ClN5O3
Molecular Weight335.75 g/mol
Exact Mass335.08
IUPAC Name2-(7-chloro-5-nitroindazol-1-yl)-N-(2-cyanoethyl)-N-ethylacetamide
SMILESCCN(CCC#N)C(=O)Cn1ncc2cc([N+](=O)[O-])cc(Cl)c21
InChIInChI=1S/C14H14ClN5O3/c1-2-18(5-3-4-16)13(21)9-19-14-10(8-17-19)6-11(20(22)23)7-12(14)15/h6-8H,2-3,5,9H2,1H3
InChIKeyRWACVPLOUCHOJY-UHFFFAOYSA-N
XLogP2.36
TPSA105.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.75
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-5-nitroindazol-1-yl)-N-(2-cyanoethyl)-N-ethylacetamide?
The IUPAC name of 2-(7-chloro-5-nitroindazol-1-yl)-N-(2-cyanoethyl)-N-ethylacetamide (CID 86790534) is 2-(7-chloro-5-nitroindazol-1-yl)-N-(2-cyanoethyl)-N-ethylacetamide.
What is the SMILES notation for 2-(7-chloro-5-nitroindazol-1-yl)-N-(2-cyanoethyl)-N-ethylacetamide?
The canonical SMILES for 2-(7-chloro-5-nitroindazol-1-yl)-N-(2-cyanoethyl)-N-ethylacetamide is CCN(CCC#N)C(=O)Cn1ncc2cc([N+](=O)[O-])cc(Cl)c21.
What is the InChIKey of 2-(7-chloro-5-nitroindazol-1-yl)-N-(2-cyanoethyl)-N-ethylacetamide?
The InChIKey is RWACVPLOUCHOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O3/c1-2-18(5-3-4-16)13(21)9-19-14-10(8-17-19)6-11(20(22)23)7-12(14)15/h6-8H,2-3,5,9H2,1H3.
What are the key properties of 2-(7-chloro-5-nitroindazol-1-yl)-N-(2-cyanoethyl)-N-ethylacetamide?
2-(7-chloro-5-nitroindazol-1-yl)-N-(2-cyanoethyl)-N-ethylacetamide has a molecular weight of 335.75 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-5-nitroindazol-1-yl)-N-(2-cyanoethyl)-N-ethylacetamide is sourced from PubChem (CID 86790534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).