methyl 4-(1-nitrosoethyl)benzoate

C10H11NO3 — CID 90703909

IUPACmethyl 4-(1-nitrosoethyl)benzoate
SMILESCOC(=O)c1ccc(C(C)N=O)cc1
InChIInChI=1S/C10H11NO3/c1-7(11-13)8-3-5-9(6-4-8)10(12)14-2/h3-7H,1-2H3
InChIKeyMTDCJZNFYQOEOH-UHFFFAOYSA-N
MW193.20 g/mol
LogP2.30
Rot. Bonds3

About methyl 4-(1-nitrosoethyl)benzoate

methyl 4-(1-nitrosoethyl)benzoate (PubChem CID 90703909) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is methyl 4-(1-nitrosoethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1-nitrosoethyl)benzoate
PubChem CID90703909
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Namemethyl 4-(1-nitrosoethyl)benzoate
SMILESCOC(=O)c1ccc(C(C)N=O)cc1
InChIInChI=1S/C10H11NO3/c1-7(11-13)8-3-5-9(6-4-8)10(12)14-2/h3-7H,1-2H3
InChIKeyMTDCJZNFYQOEOH-UHFFFAOYSA-N
XLogP2.30
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methanol;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 143623617
methyl 4-[1-(4-aminophenyl)ethyl]benzoate
CID 175023577
methyl 4-[(1R)-1-(4-fluorophenyl)ethyl]benzoate
CID 146166532
methyl 4-[(1S)-1-(propylamino)ethyl]benzoate
CID 142387004
methyl 4-(1-amino-2-methoxy-2-oxoethyl)benzoate
CID 10082311
methyl 4-[amino(iodo)methyl]benzoate
CID 140524482
methyl 4-[(1S)-1-hydroxy-3-methylbutyl]benzoate
CID 124565441
3-hydroxy-3-(4-methoxycarbonylphenyl)-2-methylpropanoic acid
CID 70160965
methyl 4-[1-(ethylamino)ethyl]benzoate
CID 170764116
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-(1-bromo-2-methoxy-2-oxoethyl)benzoate
CID 121006519
2-methoxy-2-(4-methoxycarbonylphenyl)acetic acid
CID 21261883

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-nitrosoethyl)benzoate?
The IUPAC name of methyl 4-(1-nitrosoethyl)benzoate (CID 90703909) is methyl 4-(1-nitrosoethyl)benzoate.
What is the SMILES notation for methyl 4-(1-nitrosoethyl)benzoate?
The canonical SMILES for methyl 4-(1-nitrosoethyl)benzoate is COC(=O)c1ccc(C(C)N=O)cc1.
What is the InChIKey of methyl 4-(1-nitrosoethyl)benzoate?
The InChIKey is MTDCJZNFYQOEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c1-7(11-13)8-3-5-9(6-4-8)10(12)14-2/h3-7H,1-2H3.
What are the key properties of methyl 4-(1-nitrosoethyl)benzoate?
methyl 4-(1-nitrosoethyl)benzoate has a molecular weight of 193.20 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-nitrosoethyl)benzoate is sourced from PubChem (CID 90703909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).