ethane;methyl formate;3-methyl-4,5,6,7-tetrahydro-2H-indazole

C12H22N2O2 — CID 145304614

IUPACethane;methyl formate;3-methyl-4,5,6,7-tetrahydro-2H-indazole
SMILESCC.COC=O.Cc1[nH]nc2c1CCCC2
InChIInChI=1S/C8H12N2.C2H4O2.C2H6/c1-6-7-4-2-3-5-8(7)10-9-6;1-4-2-3;1-2/h2-5H2,1H3,(H,9,10);2H,1H3;1-2H3
InChIKeyJCGJESLRBDSWHV-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.41
Rot. Bonds1

About ethane;methyl formate;3-methyl-4,5,6,7-tetrahydro-2H-indazole

ethane;methyl formate;3-methyl-4,5,6,7-tetrahydro-2H-indazole (PubChem CID 145304614) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethane;methyl formate;3-methyl-4,5,6,7-tetrahydro-2H-indazole.

Molecular Properties

Compound Nameethane;methyl formate;3-methyl-4,5,6,7-tetrahydro-2H-indazole
PubChem CID145304614
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nameethane;methyl formate;3-methyl-4,5,6,7-tetrahydro-2H-indazole
SMILESCC.COC=O.Cc1[nH]nc2c1CCCC2
InChIInChI=1S/C8H12N2.C2H4O2.C2H6/c1-6-7-4-2-3-5-8(7)10-9-6;1-4-2-3;1-2/h2-5H2,1H3,(H,9,10);2H,1H3;1-2H3
InChIKeyJCGJESLRBDSWHV-UHFFFAOYSA-N
XLogP2.41
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

acetaldehyde;ethane;3-methyl-4,5,6,7-tetrahydro-2H-indazole
CID 145304489
ethane;methoxymethane;3-methyl-4,5,6,7-tetrahydro-2H-indazole-6-carbaldehyde
CID 145304553
ethane;1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one
CID 144955053
3-methyl-2,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazole 5-oxide
CID 130251417
methyl 3-methyl-4,5,6,7-tetrahydro-2H-indazole-6-carboxylate
CID 129091507
3-methyl-2,4,6,7-tetrahydropyrano[4,3-c]pyrazole
CID 70661479
3-methyl-2,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazole
CID 58961072
4-butyl-5,6,7,8-tetrahydro-2H-cinnolin-3-one
CID 139680115
ethane;3-methyl-2,4,6,7-tetrahydropyrazolo[3,4-c]pyridin-5-one
CID 144954980
tert-butyl 3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-6-carboxylate;ethane
CID 144973709
6-tert-butylsulfonyl-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridine;ethane
CID 144954917
4-(aminomethyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one
CID 83584554

Frequently Asked Questions

What is the IUPAC name of ethane;methyl formate;3-methyl-4,5,6,7-tetrahydro-2H-indazole?
The IUPAC name of ethane;methyl formate;3-methyl-4,5,6,7-tetrahydro-2H-indazole (CID 145304614) is ethane;methyl formate;3-methyl-4,5,6,7-tetrahydro-2H-indazole.
What is the SMILES notation for ethane;methyl formate;3-methyl-4,5,6,7-tetrahydro-2H-indazole?
The canonical SMILES for ethane;methyl formate;3-methyl-4,5,6,7-tetrahydro-2H-indazole is CC.COC=O.Cc1[nH]nc2c1CCCC2.
What is the InChIKey of ethane;methyl formate;3-methyl-4,5,6,7-tetrahydro-2H-indazole?
The InChIKey is JCGJESLRBDSWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2.C2H4O2.C2H6/c1-6-7-4-2-3-5-8(7)10-9-6;1-4-2-3;1-2/h2-5H2,1H3,(H,9,10);2H,1H3;1-2H3.
What are the key properties of ethane;methyl formate;3-methyl-4,5,6,7-tetrahydro-2H-indazole?
ethane;methyl formate;3-methyl-4,5,6,7-tetrahydro-2H-indazole has a molecular weight of 226.32 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl formate;3-methyl-4,5,6,7-tetrahydro-2H-indazole is sourced from PubChem (CID 145304614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).