(3-methoxy-3-methylbutyl) 2,3-dichloro-5-nitrobenzoate

C13H15Cl2NO5 — CID 107167069

IUPAC(3-methoxy-3-methylbutyl) 2,3-dichloro-5-nitrobenzoate
SMILESCOC(C)(C)CCOC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C13H15Cl2NO5/c1-13(2,20-3)4-5-21-12(17)9-6-8(16(18)19)7-10(14)11(9)15/h6-7H,4-5H2,1-3H3
InChIKeyITKMZUWMPFJJEV-UHFFFAOYSA-N
MW336.17 g/mol
LogP3.87
Rot. Bonds6

About (3-methoxy-3-methylbutyl) 2,3-dichloro-5-nitrobenzoate

(3-methoxy-3-methylbutyl) 2,3-dichloro-5-nitrobenzoate (PubChem CID 107167069) has the molecular formula C13H15Cl2NO5 and a molecular weight of 336.17 g/mol. Its IUPAC name is (3-methoxy-3-methylbutyl) 2,3-dichloro-5-nitrobenzoate.

Molecular Properties

Compound Name(3-methoxy-3-methylbutyl) 2,3-dichloro-5-nitrobenzoate
PubChem CID107167069
Molecular FormulaC13H15Cl2NO5
Molecular Weight336.17 g/mol
Exact Mass335.03
IUPAC Name(3-methoxy-3-methylbutyl) 2,3-dichloro-5-nitrobenzoate
SMILESCOC(C)(C)CCOC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C13H15Cl2NO5/c1-13(2,20-3)4-5-21-12(17)9-6-8(16(18)19)7-10(14)11(9)15/h6-7H,4-5H2,1-3H3
InChIKeyITKMZUWMPFJJEV-UHFFFAOYSA-N
XLogP3.87
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(3-methoxy-3-methylbutyl) 2-amino-4-nitrobenzoate
CID 102978965
(3-methoxy-3-methylbutyl) 4-chloro-3-nitrobenzoate
CID 102978971
2-thiophen-2-ylethyl 2,3-dichloro-5-nitrobenzoate
CID 107167083
N-[3-(aminomethyl)pentan-3-yl]-2,3-dichloro-5-nitrobenzamide
CID 107191964
2,3-dichloro-N-(4-hydroxy-2,2-dimethylbutyl)-5-nitrobenzamide
CID 106140061
N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,3-dichloro-5-nitrobenzamide
CID 107362916
1-(2,3-dichloro-5-nitrophenyl)-2,2,2-trifluoroethanone
CID 167314003
methyl N-[2-(2,3-dichloro-5-nitrophenyl)prop-2-enyl]carbamate
CID 58937932
(3-methoxy-3-methylbutyl) 2-bromo-3-nitrobenzoate
CID 102979068
2-[(2,3-dichloro-5-nitrobenzoyl)amino]oxyacetic acid
CID 107186409
2,3-dichloro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-5-nitrobenzamide
CID 107189429
3-chloro-2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 107186692

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-methylbutyl) 2,3-dichloro-5-nitrobenzoate?
The IUPAC name of (3-methoxy-3-methylbutyl) 2,3-dichloro-5-nitrobenzoate (CID 107167069) is (3-methoxy-3-methylbutyl) 2,3-dichloro-5-nitrobenzoate.
What is the SMILES notation for (3-methoxy-3-methylbutyl) 2,3-dichloro-5-nitrobenzoate?
The canonical SMILES for (3-methoxy-3-methylbutyl) 2,3-dichloro-5-nitrobenzoate is COC(C)(C)CCOC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl.
What is the InChIKey of (3-methoxy-3-methylbutyl) 2,3-dichloro-5-nitrobenzoate?
The InChIKey is ITKMZUWMPFJJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO5/c1-13(2,20-3)4-5-21-12(17)9-6-8(16(18)19)7-10(14)11(9)15/h6-7H,4-5H2,1-3H3.
What are the key properties of (3-methoxy-3-methylbutyl) 2,3-dichloro-5-nitrobenzoate?
(3-methoxy-3-methylbutyl) 2,3-dichloro-5-nitrobenzoate has a molecular weight of 336.17 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-methylbutyl) 2,3-dichloro-5-nitrobenzoate is sourced from PubChem (CID 107167069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).