methyl 2-[4-(hydroxymethyl)phenyl]-5-nitroindazole-6-carboxylate

C16H13N3O5 — CID 155438779

IUPACmethyl 2-[4-(hydroxymethyl)phenyl]-5-nitroindazole-6-carboxylate
SMILESCOC(=O)c1cc2nn(-c3ccc(CO)cc3)cc2cc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O5/c1-24-16(21)13-7-14-11(6-15(13)19(22)23)8-18(17-14)12-4-2-10(9-20)3-5-12/h2-8,20H,9H2,1H3
InChIKeyBLBWXTISSHRRQF-UHFFFAOYSA-N
MW327.30 g/mol
LogP2.21
Rot. Bonds4

About methyl 2-[4-(hydroxymethyl)phenyl]-5-nitroindazole-6-carboxylate

methyl 2-[4-(hydroxymethyl)phenyl]-5-nitroindazole-6-carboxylate (PubChem CID 155438779) has the molecular formula C16H13N3O5 and a molecular weight of 327.30 g/mol. Its IUPAC name is methyl 2-[4-(hydroxymethyl)phenyl]-5-nitroindazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(hydroxymethyl)phenyl]-5-nitroindazole-6-carboxylate
PubChem CID155438779
Molecular FormulaC16H13N3O5
Molecular Weight327.30 g/mol
Exact Mass327.09
IUPAC Namemethyl 2-[4-(hydroxymethyl)phenyl]-5-nitroindazole-6-carboxylate
SMILESCOC(=O)c1cc2nn(-c3ccc(CO)cc3)cc2cc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O5/c1-24-16(21)13-7-14-11(6-15(13)19(22)23)8-18(17-14)12-4-2-10(9-20)3-5-12/h2-8,20H,9H2,1H3
InChIKeyBLBWXTISSHRRQF-UHFFFAOYSA-N
XLogP2.21
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[4-(hydroxymethyl)phenyl]-5-nitroindazole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(hydroxymethyl)phenyl]-5-nitroindazole-6-carboxylate?
The IUPAC name of methyl 2-[4-(hydroxymethyl)phenyl]-5-nitroindazole-6-carboxylate (CID 155438779) is methyl 2-[4-(hydroxymethyl)phenyl]-5-nitroindazole-6-carboxylate.
What is the SMILES notation for methyl 2-[4-(hydroxymethyl)phenyl]-5-nitroindazole-6-carboxylate?
The canonical SMILES for methyl 2-[4-(hydroxymethyl)phenyl]-5-nitroindazole-6-carboxylate is COC(=O)c1cc2nn(-c3ccc(CO)cc3)cc2cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[4-(hydroxymethyl)phenyl]-5-nitroindazole-6-carboxylate?
The InChIKey is BLBWXTISSHRRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5/c1-24-16(21)13-7-14-11(6-15(13)19(22)23)8-18(17-14)12-4-2-10(9-20)3-5-12/h2-8,20H,9H2,1H3.
What are the key properties of methyl 2-[4-(hydroxymethyl)phenyl]-5-nitroindazole-6-carboxylate?
methyl 2-[4-(hydroxymethyl)phenyl]-5-nitroindazole-6-carboxylate has a molecular weight of 327.30 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(hydroxymethyl)phenyl]-5-nitroindazole-6-carboxylate is sourced from PubChem (CID 155438779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).