methyl 3-(5-nitro-2H-indazol-3-yl)prop-2-enoate

C11H9N3O4 — CID 169479593

IUPACmethyl 3-(5-nitro-2H-indazol-3-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1[nH]nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C11H9N3O4/c1-18-11(15)5-4-10-8-6-7(14(16)17)2-3-9(8)12-13-10/h2-6H,1H3,(H,12,13)
InChIKeyOKGMJAKBKMADTK-UHFFFAOYSA-N
MW247.21 g/mol
LogP1.66
Rot. Bonds3

About methyl 3-(5-nitro-2H-indazol-3-yl)prop-2-enoate

methyl 3-(5-nitro-2H-indazol-3-yl)prop-2-enoate (PubChem CID 169479593) has the molecular formula C11H9N3O4 and a molecular weight of 247.21 g/mol. Its IUPAC name is methyl 3-(5-nitro-2H-indazol-3-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(5-nitro-2H-indazol-3-yl)prop-2-enoate
PubChem CID169479593
Molecular FormulaC11H9N3O4
Molecular Weight247.21 g/mol
Exact Mass247.06
IUPAC Namemethyl 3-(5-nitro-2H-indazol-3-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1[nH]nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C11H9N3O4/c1-18-11(15)5-4-10-8-6-7(14(16)17)2-3-9(8)12-13-10/h2-6H,1H3,(H,12,13)
InChIKeyOKGMJAKBKMADTK-UHFFFAOYSA-N
XLogP1.66
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-3-(5-nitro-2H-indazol-3-yl)prop-2-en-1-amine
CID 169474370
3-(5-nitro-2H-indazol-3-yl)prop-2-ene-1-thiol
CID 169455971
methyl (Z)-3-[5-nitro-2-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
CID 145016387
methyl 4-(3-nitrophenyl)-4-oxobut-2-enoate
CID 165356420
methyl 4-(2-methyl-6-nitro-1H-indol-3-yl)but-2-enoate
CID 72761189
methyl (Z)-3-(4-methoxy-2-nitrophenyl)prop-2-enoate
CID 140551592
4-(5-nitro-2H-indazol-3-yl)but-3-ynamide
CID 170473867
methyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate
CID 50998306
methyl 3-(4-formyl-3-nitrophenyl)prop-2-enoate
CID 169479494
methyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-nitrobenzoate
CID 15330582
ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate
CID 169480615
1-(5-nitro-2H-indazol-3-yl)-4-sulfanylbutane-1,2-diol
CID 171874935

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-nitro-2H-indazol-3-yl)prop-2-enoate?
The IUPAC name of methyl 3-(5-nitro-2H-indazol-3-yl)prop-2-enoate (CID 169479593) is methyl 3-(5-nitro-2H-indazol-3-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(5-nitro-2H-indazol-3-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(5-nitro-2H-indazol-3-yl)prop-2-enoate is COC(=O)C=Cc1[nH]nc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of methyl 3-(5-nitro-2H-indazol-3-yl)prop-2-enoate?
The InChIKey is OKGMJAKBKMADTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4/c1-18-11(15)5-4-10-8-6-7(14(16)17)2-3-9(8)12-13-10/h2-6H,1H3,(H,12,13).
What are the key properties of methyl 3-(5-nitro-2H-indazol-3-yl)prop-2-enoate?
methyl 3-(5-nitro-2H-indazol-3-yl)prop-2-enoate has a molecular weight of 247.21 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-nitro-2H-indazol-3-yl)prop-2-enoate is sourced from PubChem (CID 169479593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).