methyl 2-(4-chloro-1-nitroso-2,3-dihydro-1H-inden-2-yl)acetate

C12H12ClNO3 — CID 54259020

IUPACmethyl 2-(4-chloro-1-nitroso-2,3-dihydro-1H-inden-2-yl)acetate
SMILESCOC(=O)CC1Cc2c(Cl)cccc2C1N=O
InChIInChI=1S/C12H12ClNO3/c1-17-11(15)6-7-5-9-8(12(7)14-16)3-2-4-10(9)13/h2-4,7,12H,5-6H2,1H3
InChIKeyRCDNVAWVDXJEET-UHFFFAOYSA-N
MW253.68 g/mol
LogP2.88
Rot. Bonds3

About methyl 2-(4-chloro-1-nitroso-2,3-dihydro-1H-inden-2-yl)acetate

methyl 2-(4-chloro-1-nitroso-2,3-dihydro-1H-inden-2-yl)acetate (PubChem CID 54259020) has the molecular formula C12H12ClNO3 and a molecular weight of 253.68 g/mol. Its IUPAC name is methyl 2-(4-chloro-1-nitroso-2,3-dihydro-1H-inden-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-1-nitroso-2,3-dihydro-1H-inden-2-yl)acetate
PubChem CID54259020
Molecular FormulaC12H12ClNO3
Molecular Weight253.68 g/mol
Exact Mass253.05
IUPAC Namemethyl 2-(4-chloro-1-nitroso-2,3-dihydro-1H-inden-2-yl)acetate
SMILESCOC(=O)CC1Cc2c(Cl)cccc2C1N=O
InChIInChI=1S/C12H12ClNO3/c1-17-11(15)6-7-5-9-8(12(7)14-16)3-2-4-10(9)13/h2-4,7,12H,5-6H2,1H3
InChIKeyRCDNVAWVDXJEET-UHFFFAOYSA-N
XLogP2.88
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.68
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloro-1-nitroso-2,3-dihydro-1H-inden-2-yl)acetate?
The IUPAC name of methyl 2-(4-chloro-1-nitroso-2,3-dihydro-1H-inden-2-yl)acetate (CID 54259020) is methyl 2-(4-chloro-1-nitroso-2,3-dihydro-1H-inden-2-yl)acetate.
What is the SMILES notation for methyl 2-(4-chloro-1-nitroso-2,3-dihydro-1H-inden-2-yl)acetate?
The canonical SMILES for methyl 2-(4-chloro-1-nitroso-2,3-dihydro-1H-inden-2-yl)acetate is COC(=O)CC1Cc2c(Cl)cccc2C1N=O.
What is the InChIKey of methyl 2-(4-chloro-1-nitroso-2,3-dihydro-1H-inden-2-yl)acetate?
The InChIKey is RCDNVAWVDXJEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-17-11(15)6-7-5-9-8(12(7)14-16)3-2-4-10(9)13/h2-4,7,12H,5-6H2,1H3.
What are the key properties of methyl 2-(4-chloro-1-nitroso-2,3-dihydro-1H-inden-2-yl)acetate?
methyl 2-(4-chloro-1-nitroso-2,3-dihydro-1H-inden-2-yl)acetate has a molecular weight of 253.68 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-1-nitroso-2,3-dihydro-1H-inden-2-yl)acetate is sourced from PubChem (CID 54259020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).