5-bromo-2-(3-methyl-4-nitrophenoxy)benzoic acid

C14H10BrNO5 — CID 114896153

IUPAC5-bromo-2-(3-methyl-4-nitrophenoxy)benzoic acid
SMILESCc1cc(Oc2ccc(Br)cc2C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H10BrNO5/c1-8-6-10(3-4-12(8)16(19)20)21-13-5-2-9(15)7-11(13)14(17)18/h2-7H,1H3,(H,17,18)
InChIKeyBHURDNPPTBAJJU-UHFFFAOYSA-N
MW352.14 g/mol
LogP4.16
Rot. Bonds4

About 5-bromo-2-(3-methyl-4-nitrophenoxy)benzoic acid

5-bromo-2-(3-methyl-4-nitrophenoxy)benzoic acid (PubChem CID 114896153) has the molecular formula C14H10BrNO5 and a molecular weight of 352.14 g/mol. Its IUPAC name is 5-bromo-2-(3-methyl-4-nitrophenoxy)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(3-methyl-4-nitrophenoxy)benzoic acid
PubChem CID114896153
Molecular FormulaC14H10BrNO5
Molecular Weight352.14 g/mol
Exact Mass350.97
IUPAC Name5-bromo-2-(3-methyl-4-nitrophenoxy)benzoic acid
SMILESCc1cc(Oc2ccc(Br)cc2C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H10BrNO5/c1-8-6-10(3-4-12(8)16(19)20)21-13-5-2-9(15)7-11(13)14(17)18/h2-7H,1H3,(H,17,18)
InChIKeyBHURDNPPTBAJJU-UHFFFAOYSA-N
XLogP4.16
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.14
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-(3-methyl-4-nitrophenoxy)benzenecarboximidamide
CID 114893294
1-[5-(4-bromo-2-methylphenoxy)-2-nitrophenyl]ethanone
CID 104613841
[4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]methanamine
CID 61030911
5-(2-chloro-4-methylphenoxy)-2-nitrobenzoic acid
CID 18336652
4-(2-bromophenoxy)-2-methyl-1-nitrobenzene
CID 20610463
5-methyl-2-(5-methyl-2-nitrophenoxy)benzoic acid
CID 62516355
1-[4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 61031660
5-bromo-2-(4-fluoro-2-nitrophenoxy)benzoic acid
CID 104629521
5-(4-chloro-2-methylphenoxy)-2-nitrobenzoic acid
CID 29302699
2-bromo-5-(4-bromo-2-nitrophenoxy)-1,3-dimethylbenzene
CID 107724090
5-bromo-2-[(4-methyl-3-nitro-2-pyridinyl)oxy]benzoic acid
CID 104629704
(3-methyl-4-nitrophenyl) 4-bromo-2-fluorobenzoate
CID 55414464

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-methyl-4-nitrophenoxy)benzoic acid?
The IUPAC name of 5-bromo-2-(3-methyl-4-nitrophenoxy)benzoic acid (CID 114896153) is 5-bromo-2-(3-methyl-4-nitrophenoxy)benzoic acid.
What is the SMILES notation for 5-bromo-2-(3-methyl-4-nitrophenoxy)benzoic acid?
The canonical SMILES for 5-bromo-2-(3-methyl-4-nitrophenoxy)benzoic acid is Cc1cc(Oc2ccc(Br)cc2C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-2-(3-methyl-4-nitrophenoxy)benzoic acid?
The InChIKey is BHURDNPPTBAJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO5/c1-8-6-10(3-4-12(8)16(19)20)21-13-5-2-9(15)7-11(13)14(17)18/h2-7H,1H3,(H,17,18).
What are the key properties of 5-bromo-2-(3-methyl-4-nitrophenoxy)benzoic acid?
5-bromo-2-(3-methyl-4-nitrophenoxy)benzoic acid has a molecular weight of 352.14 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-methyl-4-nitrophenoxy)benzoic acid is sourced from PubChem (CID 114896153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).