2-(7-chloro-5-nitroindazol-1-yl)-N-propan-2-ylacetamide

C12H13ClN4O3 — CID 75442446

IUPAC2-(7-chloro-5-nitroindazol-1-yl)-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cn1ncc2cc([N+](=O)[O-])cc(Cl)c21
InChIInChI=1S/C12H13ClN4O3/c1-7(2)15-11(18)6-16-12-8(5-14-16)3-9(17(19)20)4-10(12)13/h3-5,7H,6H2,1-2H3,(H,15,18)
InChIKeyRWUDNGBAHPHFFK-UHFFFAOYSA-N
MW296.71 g/mol
LogP2.12
Rot. Bonds4

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

2-(7-chloro-5-nitroindazol-1-yl)-N-propan-2-ylacetamide (PubChem CID 75442446) 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-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(7-chloro-5-nitroindazol-1-yl)-N-propan-2-ylacetamide
PubChem CID75442446
Molecular FormulaC12H13ClN4O3
Molecular Weight296.71 g/mol
Exact Mass296.07
IUPAC Name2-(7-chloro-5-nitroindazol-1-yl)-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cn1ncc2cc([N+](=O)[O-])cc(Cl)c21
InChIInChI=1S/C12H13ClN4O3/c1-7(2)15-11(18)6-16-12-8(5-14-16)3-9(17(19)20)4-10(12)13/h3-5,7H,6H2,1-2H3,(H,15,18)
InChIKeyRWUDNGBAHPHFFK-UHFFFAOYSA-N
XLogP2.12
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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-propan-2-ylacetamide?
The IUPAC name of 2-(7-chloro-5-nitroindazol-1-yl)-N-propan-2-ylacetamide (CID 75442446) is 2-(7-chloro-5-nitroindazol-1-yl)-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(7-chloro-5-nitroindazol-1-yl)-N-propan-2-ylacetamide?
The canonical SMILES for 2-(7-chloro-5-nitroindazol-1-yl)-N-propan-2-ylacetamide is CC(C)NC(=O)Cn1ncc2cc([N+](=O)[O-])cc(Cl)c21.
What is the InChIKey of 2-(7-chloro-5-nitroindazol-1-yl)-N-propan-2-ylacetamide?
The InChIKey is RWUDNGBAHPHFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O3/c1-7(2)15-11(18)6-16-12-8(5-14-16)3-9(17(19)20)4-10(12)13/h3-5,7H,6H2,1-2H3,(H,15,18).
What are the key properties of 2-(7-chloro-5-nitroindazol-1-yl)-N-propan-2-ylacetamide?
2-(7-chloro-5-nitroindazol-1-yl)-N-propan-2-ylacetamide has a molecular weight of 296.71 g/mol, XLogP of 2.12, 4 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-propan-2-ylacetamide is sourced from PubChem (CID 75442446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).