4-(6-ethenyl-5-nitroindazol-2-yl)cyclohexane-1-carboxylic acid

C16H17N3O4 — CID 176652685

IUPAC4-(6-ethenyl-5-nitroindazol-2-yl)cyclohexane-1-carboxylic acid
SMILESC=Cc1cc2nn(C3CCC(C(=O)O)CC3)cc2cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O4/c1-2-10-7-14-12(8-15(10)19(22)23)9-18(17-14)13-5-3-11(4-6-13)16(20)21/h2,7-9,11,13H,1,3-6H2,(H,20,21)
InChIKeyJVJPKMKJHATCEP-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.40
Rot. Bonds4

About 4-(6-ethenyl-5-nitroindazol-2-yl)cyclohexane-1-carboxylic acid

4-(6-ethenyl-5-nitroindazol-2-yl)cyclohexane-1-carboxylic acid (PubChem CID 176652685) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 4-(6-ethenyl-5-nitroindazol-2-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(6-ethenyl-5-nitroindazol-2-yl)cyclohexane-1-carboxylic acid
PubChem CID176652685
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name4-(6-ethenyl-5-nitroindazol-2-yl)cyclohexane-1-carboxylic acid
SMILESC=Cc1cc2nn(C3CCC(C(=O)O)CC3)cc2cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O4/c1-2-10-7-14-12(8-15(10)19(22)23)9-18(17-14)13-5-3-11(4-6-13)16(20)21/h2,7-9,11,13H,1,3-6H2,(H,20,21)
InChIKeyJVJPKMKJHATCEP-UHFFFAOYSA-N
XLogP3.40
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.40
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 4-(6-ethenyl-5-nitroindazol-2-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(6-ethenyl-5-nitroindazol-2-yl)cyclohexane-1-carboxylic acid (CID 176652685) is 4-(6-ethenyl-5-nitroindazol-2-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(6-ethenyl-5-nitroindazol-2-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(6-ethenyl-5-nitroindazol-2-yl)cyclohexane-1-carboxylic acid is C=Cc1cc2nn(C3CCC(C(=O)O)CC3)cc2cc1[N+](=O)[O-].
What is the InChIKey of 4-(6-ethenyl-5-nitroindazol-2-yl)cyclohexane-1-carboxylic acid?
The InChIKey is JVJPKMKJHATCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-2-10-7-14-12(8-15(10)19(22)23)9-18(17-14)13-5-3-11(4-6-13)16(20)21/h2,7-9,11,13H,1,3-6H2,(H,20,21).
What are the key properties of 4-(6-ethenyl-5-nitroindazol-2-yl)cyclohexane-1-carboxylic acid?
4-(6-ethenyl-5-nitroindazol-2-yl)cyclohexane-1-carboxylic acid has a molecular weight of 315.33 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-ethenyl-5-nitroindazol-2-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 176652685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).