butan-2-yl 2-amino-5-methyl-3-nitrobenzoate

C12H16N2O4 — CID 78997849

IUPACbutan-2-yl 2-amino-5-methyl-3-nitrobenzoate
SMILESCCC(C)OC(=O)c1cc(C)cc([N+](=O)[O-])c1N
InChIInChI=1S/C12H16N2O4/c1-4-8(3)18-12(15)9-5-7(2)6-10(11(9)13)14(16)17/h5-6,8H,4,13H2,1-3H3
InChIKeyXJEBLYPAIWMGGK-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.44
Rot. Bonds4

About butan-2-yl 2-amino-5-methyl-3-nitrobenzoate

butan-2-yl 2-amino-5-methyl-3-nitrobenzoate (PubChem CID 78997849) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is butan-2-yl 2-amino-5-methyl-3-nitrobenzoate.

Molecular Properties

Compound Namebutan-2-yl 2-amino-5-methyl-3-nitrobenzoate
PubChem CID78997849
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namebutan-2-yl 2-amino-5-methyl-3-nitrobenzoate
SMILESCCC(C)OC(=O)c1cc(C)cc([N+](=O)[O-])c1N
InChIInChI=1S/C12H16N2O4/c1-4-8(3)18-12(15)9-5-7(2)6-10(11(9)13)14(16)17/h5-6,8H,4,13H2,1-3H3
InChIKeyXJEBLYPAIWMGGK-UHFFFAOYSA-N
XLogP2.44
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-methoxypropan-2-yl 2-amino-5-methyl-3-nitrobenzoate
CID 81443238
2-propan-2-yloxyethyl 2-amino-5-methyl-3-nitrobenzoate
CID 78924558
butan-2-yl 2-amino-3,5-dimethylbenzoate
CID 63112676
hexyl 2-amino-5-methyl-3-nitrobenzoate
CID 81442663
2-cyclobutylethyl 2-amino-5-methyl-3-nitrobenzoate
CID 106203038
ethyl 2-amino-5-chloro-3-nitrobenzoate
CID 151233060
butan-2-yl 2-chloro-5-nitrobenzoate
CID 63841314
2-butan-2-yloxycarbonyl-6-nitrobenzoic acid
CID 67718715
2-butan-2-yloxycarbonyl-5-nitrobenzoic acid
CID 70631591
propan-2-yl 2-amino-3-bromo-5-methylbenzoate
CID 60835807
butan-2-yl 4-fluoro-3-nitrobenzoate
CID 63841473
butan-2-yl 4-nitrobenzoate
CID 591695

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-amino-5-methyl-3-nitrobenzoate?
The IUPAC name of butan-2-yl 2-amino-5-methyl-3-nitrobenzoate (CID 78997849) is butan-2-yl 2-amino-5-methyl-3-nitrobenzoate.
What is the SMILES notation for butan-2-yl 2-amino-5-methyl-3-nitrobenzoate?
The canonical SMILES for butan-2-yl 2-amino-5-methyl-3-nitrobenzoate is CCC(C)OC(=O)c1cc(C)cc([N+](=O)[O-])c1N.
What is the InChIKey of butan-2-yl 2-amino-5-methyl-3-nitrobenzoate?
The InChIKey is XJEBLYPAIWMGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-4-8(3)18-12(15)9-5-7(2)6-10(11(9)13)14(16)17/h5-6,8H,4,13H2,1-3H3.
What are the key properties of butan-2-yl 2-amino-5-methyl-3-nitrobenzoate?
butan-2-yl 2-amino-5-methyl-3-nitrobenzoate has a molecular weight of 252.27 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-amino-5-methyl-3-nitrobenzoate is sourced from PubChem (CID 78997849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).