propyl 2-methyl-6-nitrobenzoate

C11H13NO4 — CID 43416519

IUPACpropyl 2-methyl-6-nitrobenzoate
SMILESCCCOC(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO4/c1-3-7-16-11(13)10-8(2)5-4-6-9(10)12(14)15/h4-6H,3,7H2,1-2H3
InChIKeyJTYXUAWBGKDYJS-UHFFFAOYSA-N
MW223.23 g/mol
LogP2.47
Rot. Bonds4

About propyl 2-methyl-6-nitrobenzoate

propyl 2-methyl-6-nitrobenzoate (PubChem CID 43416519) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is propyl 2-methyl-6-nitrobenzoate.

Molecular Properties

Compound Namepropyl 2-methyl-6-nitrobenzoate
PubChem CID43416519
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Namepropyl 2-methyl-6-nitrobenzoate
SMILESCCCOC(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO4/c1-3-7-16-11(13)10-8(2)5-4-6-9(10)12(14)15/h4-6H,3,7H2,1-2H3
InChIKeyJTYXUAWBGKDYJS-UHFFFAOYSA-N
XLogP2.47
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

potassium 2-nitro-6-propoxycarbonylbenzoate
CID 139673957
(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate
CID 10472648
(1-amino-1-oxopropan-2-yl) 2-methyl-6-nitrobenzoate
CID 42925765
[(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate
CID 33350919
propyl 2-fluoro-6-methylbenzoate
CID 135122544
methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid
CID 158472123
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33353103
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33348099
ethyl 2-[(2-methyl-6-nitrobenzoyl)amino]acetate
CID 54920998
[2-(difluoromethoxy)phenyl]methyl 2-methyl-6-nitrobenzoate
CID 18166530
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 38299389
[(2R)-1-(methylamino)-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate
CID 33355015

Frequently Asked Questions

What is the IUPAC name of propyl 2-methyl-6-nitrobenzoate?
The IUPAC name of propyl 2-methyl-6-nitrobenzoate (CID 43416519) is propyl 2-methyl-6-nitrobenzoate.
What is the SMILES notation for propyl 2-methyl-6-nitrobenzoate?
The canonical SMILES for propyl 2-methyl-6-nitrobenzoate is CCCOC(=O)c1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of propyl 2-methyl-6-nitrobenzoate?
The InChIKey is JTYXUAWBGKDYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-3-7-16-11(13)10-8(2)5-4-6-9(10)12(14)15/h4-6H,3,7H2,1-2H3.
What are the key properties of propyl 2-methyl-6-nitrobenzoate?
propyl 2-methyl-6-nitrobenzoate has a molecular weight of 223.23 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-methyl-6-nitrobenzoate is sourced from PubChem (CID 43416519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).