methyl 2-amino-5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C14H19BN2O6 — CID 71743173

IUPACmethyl 2-amino-5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc(B2OC(C)(C)C(C)(C)O2)c1N
InChIInChI=1S/C14H19BN2O6/c1-13(2)14(3,4)23-15(22-13)10-7-8(17(19)20)6-9(11(10)16)12(18)21-5/h6-7H,16H2,1-5H3
InChIKeyHPGYCJFZZQOVKW-UHFFFAOYSA-N
MW322.13 g/mol
LogP1.26
Rot. Bonds3

About methyl 2-amino-5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

methyl 2-amino-5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 71743173) has the molecular formula C14H19BN2O6 and a molecular weight of 322.13 g/mol. Its IUPAC name is methyl 2-amino-5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID71743173
Molecular FormulaC14H19BN2O6
Molecular Weight322.13 g/mol
Exact Mass322.13
IUPAC Namemethyl 2-amino-5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc(B2OC(C)(C)C(C)(C)O2)c1N
InChIInChI=1S/C14H19BN2O6/c1-13(2)14(3,4)23-15(22-13)10-7-8(17(19)20)6-9(11(10)16)12(18)21-5/h6-7H,16H2,1-5H3
InChIKeyHPGYCJFZZQOVKW-UHFFFAOYSA-N
XLogP1.26
TPSA113.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.13
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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

dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
CID 154210307
4-methoxycarbonyl-2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 123734445
methyl 2-amino-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
CID 11428145
methyl 2-cyano-3-methyl-5-nitrobenzoate
CID 134648110
ethane;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 91551457
methyl 5-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 101466332
methyl 6-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
CID 75486453
methyl 2-bromo-3-chloro-5-nitrobenzoate
CID 81445922
methyl 4-cyano-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 172645174
methyl 5-cyano-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 172643994
methyl 5-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
CID 170906261
methyl 3-amino-4-cyano-1-[2-methyl-6-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate
CID 168546504

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of methyl 2-amino-5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 71743173) is methyl 2-amino-5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for methyl 2-amino-5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for methyl 2-amino-5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is COC(=O)c1cc([N+](=O)[O-])cc(B2OC(C)(C)C(C)(C)O2)c1N.
What is the InChIKey of methyl 2-amino-5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is HPGYCJFZZQOVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BN2O6/c1-13(2)14(3,4)23-15(22-13)10-7-8(17(19)20)6-9(11(10)16)12(18)21-5/h6-7H,16H2,1-5H3.
What are the key properties of methyl 2-amino-5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
methyl 2-amino-5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 322.13 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 71743173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).