(3-methyl-5-nitrophenyl)boronic acid;(4-nitrophenyl) formate

C14H13BN2O8 — CID 143045578

IUPAC(3-methyl-5-nitrophenyl)boronic acid;(4-nitrophenyl) formate
SMILESCc1cc(B(O)O)cc([N+](=O)[O-])c1.O=COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H8BNO4.C7H5NO4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13;9-5-12-7-3-1-6(2-4-7)8(10)11/h2-4,10-11H,1H3;1-5H
InChIKeyWCKKXIQWFCQWRE-UHFFFAOYSA-N
MW348.08 g/mol
LogP0.71
Rot. Bonds5

About (3-methyl-5-nitrophenyl)boronic acid;(4-nitrophenyl) formate

(3-methyl-5-nitrophenyl)boronic acid;(4-nitrophenyl) formate (PubChem CID 143045578) has the molecular formula C14H13BN2O8 and a molecular weight of 348.08 g/mol. Its IUPAC name is (3-methyl-5-nitrophenyl)boronic acid;(4-nitrophenyl) formate.

Molecular Properties

Compound Name(3-methyl-5-nitrophenyl)boronic acid;(4-nitrophenyl) formate
PubChem CID143045578
Molecular FormulaC14H13BN2O8
Molecular Weight348.08 g/mol
Exact Mass348.08
IUPAC Name(3-methyl-5-nitrophenyl)boronic acid;(4-nitrophenyl) formate
SMILESCc1cc(B(O)O)cc([N+](=O)[O-])c1.O=COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H8BNO4.C7H5NO4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13;9-5-12-7-3-1-6(2-4-7)8(10)11/h2-4,10-11H,1H3;1-5H
InChIKeyWCKKXIQWFCQWRE-UHFFFAOYSA-N
XLogP0.71
TPSA153.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.08
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

chloromethane;(4-nitrophenyl) formate
CID 143083318
CID 67057834
CID 67057834
(3-tert-butyl-5-nitrophenyl)boronic acid
CID 140762267
[3-[4-(3-borono-5-nitrophenoxy)carbonylbenzoyl]oxy-5-nitrophenyl]boronic acid
CID 11294895
1-(2,2-dichloroethenoxy)-4-nitrobenzene
CID 172715409
[3-(2-methylphenoxy)carbonyl-5-nitrophenyl]boronic acid
CID 21088119
(3-acetyl-5-nitrophenyl)boronic acid
CID 59641613
(2,6-dimethyl-4-nitrophenyl)boronic acid
CID 130120841
[3-(hydroxymethyl)-5-nitrophenyl]boronic acid
CID 140787923
1,3-dichloro-5-methyl-2-(4-nitrophenoxy)benzene
CID 57435289
(3-methyl-5-nitrophenyl) prop-2-enoate
CID 139661084
[3-[[2-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]methoxycarbonyl]-5-nitrophenyl]boronic acid
CID 3009586

Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-nitrophenyl)boronic acid;(4-nitrophenyl) formate?
The IUPAC name of (3-methyl-5-nitrophenyl)boronic acid;(4-nitrophenyl) formate (CID 143045578) is (3-methyl-5-nitrophenyl)boronic acid;(4-nitrophenyl) formate.
What is the SMILES notation for (3-methyl-5-nitrophenyl)boronic acid;(4-nitrophenyl) formate?
The canonical SMILES for (3-methyl-5-nitrophenyl)boronic acid;(4-nitrophenyl) formate is Cc1cc(B(O)O)cc([N+](=O)[O-])c1.O=COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3-methyl-5-nitrophenyl)boronic acid;(4-nitrophenyl) formate?
The InChIKey is WCKKXIQWFCQWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BNO4.C7H5NO4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13;9-5-12-7-3-1-6(2-4-7)8(10)11/h2-4,10-11H,1H3;1-5H.
What are the key properties of (3-methyl-5-nitrophenyl)boronic acid;(4-nitrophenyl) formate?
(3-methyl-5-nitrophenyl)boronic acid;(4-nitrophenyl) formate has a molecular weight of 348.08 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-nitrophenyl)boronic acid;(4-nitrophenyl) formate is sourced from PubChem (CID 143045578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).