(3-methoxy-3-methylbutyl) 2-amino-4-nitrobenzoate

C13H18N2O5 — CID 102978965

IUPAC(3-methoxy-3-methylbutyl) 2-amino-4-nitrobenzoate
SMILESCOC(C)(C)CCOC(=O)c1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C13H18N2O5/c1-13(2,19-3)6-7-20-12(16)10-5-4-9(15(17)18)8-11(10)14/h4-5,8H,6-7,14H2,1-3H3
InChIKeyMMFXHWDVPGRGJD-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.15
Rot. Bonds6

About (3-methoxy-3-methylbutyl) 2-amino-4-nitrobenzoate

(3-methoxy-3-methylbutyl) 2-amino-4-nitrobenzoate (PubChem CID 102978965) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is (3-methoxy-3-methylbutyl) 2-amino-4-nitrobenzoate.

Molecular Properties

Compound Name(3-methoxy-3-methylbutyl) 2-amino-4-nitrobenzoate
PubChem CID102978965
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name(3-methoxy-3-methylbutyl) 2-amino-4-nitrobenzoate
SMILESCOC(C)(C)CCOC(=O)c1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C13H18N2O5/c1-13(2,19-3)6-7-20-12(16)10-5-4-9(15(17)18)8-11(10)14/h4-5,8H,6-7,14H2,1-3H3
InChIKeyMMFXHWDVPGRGJD-UHFFFAOYSA-N
XLogP2.15
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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) 2,3-dichloro-5-nitrobenzoate
CID 107167069
(3-methoxy-3-methylbutyl) 2-bromo-3-nitrobenzoate
CID 102979068
3,3-dimethylbutyl 2-amino-4-methoxybenzoate
CID 113223150
(3-methoxy-3-methylbutyl) 4-chloro-3-nitrobenzoate
CID 102978971
(3-methoxy-3-methylbutyl) 4-fluoro-2-methylbenzoate
CID 102979053
(4-nitrophenyl) 2-(3-methoxy-3-methylbutoxy)-2-methylpropanoate
CID 142332229
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7148919
2-amino-4-nitrobenzohydrazide
CID 3575645
[(1R)-1-cyanoethyl] 2-amino-4-nitrobenzoate
CID 32739392
(3-methoxy-3-methylbutyl) 4-bromo-2-sulfanylbenzoate
CID 107019177
2-ethylhexyl 2-amino-4-nitrobenzoate
CID 63540157
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149110

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-methylbutyl) 2-amino-4-nitrobenzoate?
The IUPAC name of (3-methoxy-3-methylbutyl) 2-amino-4-nitrobenzoate (CID 102978965) is (3-methoxy-3-methylbutyl) 2-amino-4-nitrobenzoate.
What is the SMILES notation for (3-methoxy-3-methylbutyl) 2-amino-4-nitrobenzoate?
The canonical SMILES for (3-methoxy-3-methylbutyl) 2-amino-4-nitrobenzoate is COC(C)(C)CCOC(=O)c1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of (3-methoxy-3-methylbutyl) 2-amino-4-nitrobenzoate?
The InChIKey is MMFXHWDVPGRGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-13(2,19-3)6-7-20-12(16)10-5-4-9(15(17)18)8-11(10)14/h4-5,8H,6-7,14H2,1-3H3.
What are the key properties of (3-methoxy-3-methylbutyl) 2-amino-4-nitrobenzoate?
(3-methoxy-3-methylbutyl) 2-amino-4-nitrobenzoate has a molecular weight of 282.30 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-methylbutyl) 2-amino-4-nitrobenzoate is sourced from PubChem (CID 102978965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).