4-bromo-3-nitro-2-propylbenzoic acid

C10H10BrNO4 — CID 70403385

IUPAC4-bromo-3-nitro-2-propylbenzoic acid
SMILESCCCc1c(C(=O)O)ccc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C10H10BrNO4/c1-2-3-6-7(10(13)14)4-5-8(11)9(6)12(15)16/h4-5H,2-3H2,1H3,(H,13,14)
InChIKeyPFWROZTUELLNRY-UHFFFAOYSA-N
MW288.10 g/mol
LogP3.01
Rot. Bonds4

About 4-bromo-3-nitro-2-propylbenzoic acid

4-bromo-3-nitro-2-propylbenzoic acid (PubChem CID 70403385) has the molecular formula C10H10BrNO4 and a molecular weight of 288.10 g/mol. Its IUPAC name is 4-bromo-3-nitro-2-propylbenzoic acid.

Molecular Properties

Compound Name4-bromo-3-nitro-2-propylbenzoic acid
PubChem CID70403385
Molecular FormulaC10H10BrNO4
Molecular Weight288.10 g/mol
Exact Mass286.98
IUPAC Name4-bromo-3-nitro-2-propylbenzoic acid
SMILESCCCc1c(C(=O)O)ccc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C10H10BrNO4/c1-2-3-6-7(10(13)14)4-5-8(11)9(6)12(15)16/h4-5H,2-3H2,1H3,(H,13,14)
InChIKeyPFWROZTUELLNRY-UHFFFAOYSA-N
XLogP3.01
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.10
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-methyl-2-nitro-3-propylbenzoic acid
CID 142279411
propyl 4-bromo-2-ethyl-3-nitrobenzoate
CID 70403485
4-bromo-3-hydroxy-2-(nitromethyl)benzoic acid
CID 174632102
(3-bromo-6-methyl-2-nitrophenyl)methanol
CID 130776681
4-bromo-2-ethyl-3-methylbenzoic acid
CID 23134201
3-butyl-2-nitrobenzoic acid
CID 68623625
4-(hexylamino)-3,5-dinitro-2-propylbenzoic acid
CID 57062978
4-bromo-2-nitro-3-phenylmethoxybenzoic acid
CID 163304371
1-(3,6-dibromo-2-nitrophenyl)ethanone
CID 171005207
methyl 2-(3-bromo-6-methyl-2-nitrophenyl)acetate
CID 134634977
methyl 4-bromo-3-(bromomethyl)-2-nitrobenzoate
CID 167501724
4-bromo-3-cyano-2-ethylbenzoic acid
CID 118849833

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-nitro-2-propylbenzoic acid?
The IUPAC name of 4-bromo-3-nitro-2-propylbenzoic acid (CID 70403385) is 4-bromo-3-nitro-2-propylbenzoic acid.
What is the SMILES notation for 4-bromo-3-nitro-2-propylbenzoic acid?
The canonical SMILES for 4-bromo-3-nitro-2-propylbenzoic acid is CCCc1c(C(=O)O)ccc(Br)c1[N+](=O)[O-].
What is the InChIKey of 4-bromo-3-nitro-2-propylbenzoic acid?
The InChIKey is PFWROZTUELLNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO4/c1-2-3-6-7(10(13)14)4-5-8(11)9(6)12(15)16/h4-5H,2-3H2,1H3,(H,13,14).
What are the key properties of 4-bromo-3-nitro-2-propylbenzoic acid?
4-bromo-3-nitro-2-propylbenzoic acid has a molecular weight of 288.10 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-nitro-2-propylbenzoic acid is sourced from PubChem (CID 70403385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).