methyl 3-(2-amino-1-nitroso-2-oxoethyl)-2-methylbenzoate

C11H12N2O4 — CID 91532538

IUPACmethyl 3-(2-amino-1-nitroso-2-oxoethyl)-2-methylbenzoate
SMILESCOC(=O)c1cccc(C(N=O)C(N)=O)c1C
InChIInChI=1S/C11H12N2O4/c1-6-7(9(13-16)10(12)14)4-3-5-8(6)11(15)17-2/h3-5,9H,1-2H3,(H2,12,14)
InChIKeyBVFGODPVFVETDU-UHFFFAOYSA-N
MW236.23 g/mol
LogP1.07
Rot. Bonds4

About methyl 3-(2-amino-1-nitroso-2-oxoethyl)-2-methylbenzoate

methyl 3-(2-amino-1-nitroso-2-oxoethyl)-2-methylbenzoate (PubChem CID 91532538) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is methyl 3-(2-amino-1-nitroso-2-oxoethyl)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(2-amino-1-nitroso-2-oxoethyl)-2-methylbenzoate
PubChem CID91532538
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Namemethyl 3-(2-amino-1-nitroso-2-oxoethyl)-2-methylbenzoate
SMILESCOC(=O)c1cccc(C(N=O)C(N)=O)c1C
InChIInChI=1S/C11H12N2O4/c1-6-7(9(13-16)10(12)14)4-3-5-8(6)11(15)17-2/h3-5,9H,1-2H3,(H2,12,14)
InChIKeyBVFGODPVFVETDU-UHFFFAOYSA-N
XLogP1.07
TPSA98.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 174762965
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methyl 3-[[(2R)-2-aminopropanoyl]amino]-2-methylbenzoate
CID 54996081
methyl 3-methoxy-2-methylbenzoate
CID 12527049
methyl 2-[(1S)-1-amino-2-fluoroethyl]benzoate
CID 171211043
methyl 2-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate
CID 171250123
methyl 3-(4-azido-1,2-dihydroxybutyl)-2-methylbenzoate
CID 171880038
methyl 3-[1-(2-chlorophenyl)ethylamino]-2-methylbenzoate
CID 43714429
methyl 2-(1-aminoprop-2-enyl)benzoate
CID 55273235
methyl 2-[(1S)-1,3-diaminopropyl]benzoate
CID 171230647
methyl 2-[2-(1,3-diamino-3-oxopropyl)phenyl]benzoate
CID 170876384

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-amino-1-nitroso-2-oxoethyl)-2-methylbenzoate?
The IUPAC name of methyl 3-(2-amino-1-nitroso-2-oxoethyl)-2-methylbenzoate (CID 91532538) is methyl 3-(2-amino-1-nitroso-2-oxoethyl)-2-methylbenzoate.
What is the SMILES notation for methyl 3-(2-amino-1-nitroso-2-oxoethyl)-2-methylbenzoate?
The canonical SMILES for methyl 3-(2-amino-1-nitroso-2-oxoethyl)-2-methylbenzoate is COC(=O)c1cccc(C(N=O)C(N)=O)c1C.
What is the InChIKey of methyl 3-(2-amino-1-nitroso-2-oxoethyl)-2-methylbenzoate?
The InChIKey is BVFGODPVFVETDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-6-7(9(13-16)10(12)14)4-3-5-8(6)11(15)17-2/h3-5,9H,1-2H3,(H2,12,14).
What are the key properties of methyl 3-(2-amino-1-nitroso-2-oxoethyl)-2-methylbenzoate?
methyl 3-(2-amino-1-nitroso-2-oxoethyl)-2-methylbenzoate has a molecular weight of 236.23 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-amino-1-nitroso-2-oxoethyl)-2-methylbenzoate is sourced from PubChem (CID 91532538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).