(3-tert-butyl-5-nitrophenyl)boronic acid

C10H14BNO4 — CID 140762267

IUPAC(3-tert-butyl-5-nitrophenyl)boronic acid
SMILESCC(C)(C)c1cc(B(O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H14BNO4/c1-10(2,3)7-4-8(11(13)14)6-9(5-7)12(15)16/h4-6,13-14H,1-3H3
InChIKeyLPUPFYRDFVHMFP-UHFFFAOYSA-N
MW223.04 g/mol
LogP0.57
Rot. Bonds2

About (3-tert-butyl-5-nitrophenyl)boronic acid

(3-tert-butyl-5-nitrophenyl)boronic acid (PubChem CID 140762267) has the molecular formula C10H14BNO4 and a molecular weight of 223.04 g/mol. Its IUPAC name is (3-tert-butyl-5-nitrophenyl)boronic acid.

Molecular Properties

Compound Name(3-tert-butyl-5-nitrophenyl)boronic acid
PubChem CID140762267
Molecular FormulaC10H14BNO4
Molecular Weight223.04 g/mol
Exact Mass223.10
IUPAC Name(3-tert-butyl-5-nitrophenyl)boronic acid
SMILESCC(C)(C)c1cc(B(O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H14BNO4/c1-10(2,3)7-4-8(11(13)14)6-9(5-7)12(15)16/h4-6,13-14H,1-3H3
InChIKeyLPUPFYRDFVHMFP-UHFFFAOYSA-N
XLogP0.57
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.04
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

(3-acetyl-5-nitrophenyl)boronic acid
CID 59641613
[3-(hydroxymethyl)-5-nitrophenyl]boronic acid
CID 140787923
5,11-ditert-butyl-17,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol
CID 10699174
(2,6-dimethyl-4-nitrophenyl)boronic acid
CID 130120841
CID 67057834
CID 67057834
(3,4-dimethyl-5-nitrophenyl)boronic acid
CID 164643513
[3-[4-(3-borono-5-nitrophenoxy)carbonylbenzoyl]oxy-5-nitrophenyl]boronic acid
CID 11294895
5,11,17,23-tetratert-butyl-31,32,33,34,35-pentamethoxy-29-nitrohexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaene
CID 134853265
3-(2-aminopropan-2-yl)-5-nitrophenol
CID 159389626
[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-nitrophenyl]boronic acid
CID 169362828
(3-methyl-5-nitrophenyl)boronic acid;(4-nitrophenyl) formate
CID 143045578
1-tert-butyl-3-nitro-5-pentylbenzene
CID 70646224

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-5-nitrophenyl)boronic acid?
The IUPAC name of (3-tert-butyl-5-nitrophenyl)boronic acid (CID 140762267) is (3-tert-butyl-5-nitrophenyl)boronic acid.
What is the SMILES notation for (3-tert-butyl-5-nitrophenyl)boronic acid?
The canonical SMILES for (3-tert-butyl-5-nitrophenyl)boronic acid is CC(C)(C)c1cc(B(O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of (3-tert-butyl-5-nitrophenyl)boronic acid?
The InChIKey is LPUPFYRDFVHMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BNO4/c1-10(2,3)7-4-8(11(13)14)6-9(5-7)12(15)16/h4-6,13-14H,1-3H3.
What are the key properties of (3-tert-butyl-5-nitrophenyl)boronic acid?
(3-tert-butyl-5-nitrophenyl)boronic acid has a molecular weight of 223.04 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-5-nitrophenyl)boronic acid is sourced from PubChem (CID 140762267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).