5-methoxy-1-methyl-3-[(E)-2-nitroprop-1-enyl]indazole

C12H13N3O3 — CID 70285621

IUPAC5-methoxy-1-methyl-3-[(E)-2-nitroprop-1-enyl]indazole
SMILESCOc1ccc2c(c1)c(/C=C(\C)[N+](=O)[O-])nn2C
InChIInChI=1S/C12H13N3O3/c1-8(15(16)17)6-11-10-7-9(18-3)4-5-12(10)14(2)13-11/h4-7H,1-3H3/b8-6+
InChIKeyVWSWIUJOOPRHSC-SOFGYWHQSA-N
MW247.25 g/mol
LogP2.22
Rot. Bonds3

About 5-methoxy-1-methyl-3-[(E)-2-nitroprop-1-enyl]indazole

5-methoxy-1-methyl-3-[(E)-2-nitroprop-1-enyl]indazole (PubChem CID 70285621) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 5-methoxy-1-methyl-3-[(E)-2-nitroprop-1-enyl]indazole.

Molecular Properties

Compound Name5-methoxy-1-methyl-3-[(E)-2-nitroprop-1-enyl]indazole
PubChem CID70285621
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name5-methoxy-1-methyl-3-[(E)-2-nitroprop-1-enyl]indazole
SMILESCOc1ccc2c(c1)c(/C=C(\C)[N+](=O)[O-])nn2C
InChIInChI=1S/C12H13N3O3/c1-8(15(16)17)6-11-10-7-9(18-3)4-5-12(10)14(2)13-11/h4-7H,1-3H3/b8-6+
InChIKeyVWSWIUJOOPRHSC-SOFGYWHQSA-N
XLogP2.22
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.22
H-Bond Donors ≤ 50
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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Related Compounds

2,4-dimethoxy-1-[(Z)-2-nitroprop-1-enyl]benzene
CID 5374508
5-methoxy-1-methylindazole-3-carboxylic acid
CID 45141403
4-methoxy-2-[(E)-2-nitroprop-1-enyl]benzoic acid
CID 23456599
1,2,5-trimethoxy-3-(2-nitroprop-1-enyl)benzene
CID 620061
5-methoxy-1,2-dimethyl-3-(2-nitroethenyl)indole
CID 77469691
1,2,3-trimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene
CID 6537121
5-bromo-2-methoxy-4-[(Z)-2-nitroprop-1-enyl]pyridine
CID 146273679
5-methoxy-1-methyl-3-piperidin-2-ylindazole
CID 82622650
5-[(4-methoxyphenoxy)methyl]-1-methyl-3-nitropyrazole
CID 71833040
1-methyl-3-[(E)-2-nitroprop-1-enyl]indole
CID 5286025
3-fluoro-5-methoxy-1-methylindole-2-carboxylic acid
CID 83853725
1-(6-methoxy-4,9-dimethylpyrido[2,3-b]indol-2-yl)ethanone
CID 135060319

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-methyl-3-[(E)-2-nitroprop-1-enyl]indazole?
The IUPAC name of 5-methoxy-1-methyl-3-[(E)-2-nitroprop-1-enyl]indazole (CID 70285621) is 5-methoxy-1-methyl-3-[(E)-2-nitroprop-1-enyl]indazole.
What is the SMILES notation for 5-methoxy-1-methyl-3-[(E)-2-nitroprop-1-enyl]indazole?
The canonical SMILES for 5-methoxy-1-methyl-3-[(E)-2-nitroprop-1-enyl]indazole is COc1ccc2c(c1)c(/C=C(\C)[N+](=O)[O-])nn2C.
What is the InChIKey of 5-methoxy-1-methyl-3-[(E)-2-nitroprop-1-enyl]indazole?
The InChIKey is VWSWIUJOOPRHSC-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-8(15(16)17)6-11-10-7-9(18-3)4-5-12(10)14(2)13-11/h4-7H,1-3H3/b8-6+.
What are the key properties of 5-methoxy-1-methyl-3-[(E)-2-nitroprop-1-enyl]indazole?
5-methoxy-1-methyl-3-[(E)-2-nitroprop-1-enyl]indazole has a molecular weight of 247.25 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-methyl-3-[(E)-2-nitroprop-1-enyl]indazole is sourced from PubChem (CID 70285621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).