2-(7-chloro-5-nitroindazol-1-yl)-N-propylacetamide

C12H13ClN4O3 — CID 75442443

IUPAC2-(7-chloro-5-nitroindazol-1-yl)-N-propylacetamide
SMILESCCCNC(=O)Cn1ncc2cc([N+](=O)[O-])cc(Cl)c21
InChIInChI=1S/C12H13ClN4O3/c1-2-3-14-11(18)7-16-12-8(6-15-16)4-9(17(19)20)5-10(12)13/h4-6H,2-3,7H2,1H3,(H,14,18)
InChIKeyCCLWNJAJELCCIY-UHFFFAOYSA-N
MW296.71 g/mol
LogP2.12
Rot. Bonds5

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

2-(7-chloro-5-nitroindazol-1-yl)-N-propylacetamide (PubChem CID 75442443) has the molecular formula C12H13ClN4O3 and a molecular weight of 296.71 g/mol. Its IUPAC name is 2-(7-chloro-5-nitroindazol-1-yl)-N-propylacetamide.

Molecular Properties

Compound Name2-(7-chloro-5-nitroindazol-1-yl)-N-propylacetamide
PubChem CID75442443
Molecular FormulaC12H13ClN4O3
Molecular Weight296.71 g/mol
Exact Mass296.07
IUPAC Name2-(7-chloro-5-nitroindazol-1-yl)-N-propylacetamide
SMILESCCCNC(=O)Cn1ncc2cc([N+](=O)[O-])cc(Cl)c21
InChIInChI=1S/C12H13ClN4O3/c1-2-3-14-11(18)7-16-12-8(6-15-16)4-9(17(19)20)5-10(12)13/h4-6H,2-3,7H2,1H3,(H,14,18)
InChIKeyCCLWNJAJELCCIY-UHFFFAOYSA-N
XLogP2.12
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-propylacetamide?
The IUPAC name of 2-(7-chloro-5-nitroindazol-1-yl)-N-propylacetamide (CID 75442443) is 2-(7-chloro-5-nitroindazol-1-yl)-N-propylacetamide.
What is the SMILES notation for 2-(7-chloro-5-nitroindazol-1-yl)-N-propylacetamide?
The canonical SMILES for 2-(7-chloro-5-nitroindazol-1-yl)-N-propylacetamide is CCCNC(=O)Cn1ncc2cc([N+](=O)[O-])cc(Cl)c21.
What is the InChIKey of 2-(7-chloro-5-nitroindazol-1-yl)-N-propylacetamide?
The InChIKey is CCLWNJAJELCCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O3/c1-2-3-14-11(18)7-16-12-8(6-15-16)4-9(17(19)20)5-10(12)13/h4-6H,2-3,7H2,1H3,(H,14,18).
What are the key properties of 2-(7-chloro-5-nitroindazol-1-yl)-N-propylacetamide?
2-(7-chloro-5-nitroindazol-1-yl)-N-propylacetamide has a molecular weight of 296.71 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-5-nitroindazol-1-yl)-N-propylacetamide is sourced from PubChem (CID 75442443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).