2-[5-(bromomethyl)-4-methoxy-2-nitrophenyl]acetic acid

C10H10BrNO5 — CID 171011245

IUPAC2-[5-(bromomethyl)-4-methoxy-2-nitrophenyl]acetic acid
SMILESCOc1cc([N+](=O)[O-])c(CC(=O)O)cc1CBr
InChIInChI=1S/C10H10BrNO5/c1-17-9-4-8(12(15)16)6(3-10(13)14)2-7(9)5-11/h2,4H,3,5H2,1H3,(H,13,14)
InChIKeyZHJQFHVXETTWRG-UHFFFAOYSA-N
MW304.10 g/mol
LogP2.13
Rot. Bonds5

About 2-[5-(bromomethyl)-4-methoxy-2-nitrophenyl]acetic acid

2-[5-(bromomethyl)-4-methoxy-2-nitrophenyl]acetic acid (PubChem CID 171011245) has the molecular formula C10H10BrNO5 and a molecular weight of 304.10 g/mol. Its IUPAC name is 2-[5-(bromomethyl)-4-methoxy-2-nitrophenyl]acetic acid.

Molecular Properties

Compound Name2-[5-(bromomethyl)-4-methoxy-2-nitrophenyl]acetic acid
PubChem CID171011245
Molecular FormulaC10H10BrNO5
Molecular Weight304.10 g/mol
Exact Mass302.97
IUPAC Name2-[5-(bromomethyl)-4-methoxy-2-nitrophenyl]acetic acid
SMILESCOc1cc([N+](=O)[O-])c(CC(=O)O)cc1CBr
InChIInChI=1S/C10H10BrNO5/c1-17-9-4-8(12(15)16)6(3-10(13)14)2-7(9)5-11/h2,4H,3,5H2,1H3,(H,13,14)
InChIKeyZHJQFHVXETTWRG-UHFFFAOYSA-N
XLogP2.13
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.10
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

5-(bromomethyl)-2-methoxy-4-nitrobenzoic acid
CID 171011243
2-(5-chloro-4-methoxy-2-nitrophenyl)acetic acid
CID 171003063
2-[5-(bromomethyl)-4-methyl-2-nitrophenyl]acetic acid
CID 171012046
5-(bromomethyl)-4-methoxy-2-nitrobenzonitrile
CID 171020793
1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one
CID 83008688
2-(2-chloro-4-methoxy-5-nitrophenyl)acetic acid
CID 171002675
chloro 2-(4,5-dimethoxy-2-nitrophenyl)acetate
CID 66825141
1-(bromomethyl)-5-methoxy-4-(2-methylpropoxy)-2-nitrobenzene
CID 43311784
methyl 2-[2-(bromomethyl)-4-methoxy-5-nitrophenyl]acetate
CID 171018954
1,5-bis(bromomethyl)-2,4-dinitrobenzene
CID 3532624
ethyl 2-[5-(bromomethyl)-4-(difluoromethoxy)-2-nitrophenyl]acetate
CID 171017336
2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]pyrimidine
CID 62699573

Frequently Asked Questions

What is the IUPAC name of 2-[5-(bromomethyl)-4-methoxy-2-nitrophenyl]acetic acid?
The IUPAC name of 2-[5-(bromomethyl)-4-methoxy-2-nitrophenyl]acetic acid (CID 171011245) is 2-[5-(bromomethyl)-4-methoxy-2-nitrophenyl]acetic acid.
What is the SMILES notation for 2-[5-(bromomethyl)-4-methoxy-2-nitrophenyl]acetic acid?
The canonical SMILES for 2-[5-(bromomethyl)-4-methoxy-2-nitrophenyl]acetic acid is COc1cc([N+](=O)[O-])c(CC(=O)O)cc1CBr.
What is the InChIKey of 2-[5-(bromomethyl)-4-methoxy-2-nitrophenyl]acetic acid?
The InChIKey is ZHJQFHVXETTWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO5/c1-17-9-4-8(12(15)16)6(3-10(13)14)2-7(9)5-11/h2,4H,3,5H2,1H3,(H,13,14).
What are the key properties of 2-[5-(bromomethyl)-4-methoxy-2-nitrophenyl]acetic acid?
2-[5-(bromomethyl)-4-methoxy-2-nitrophenyl]acetic acid has a molecular weight of 304.10 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(bromomethyl)-4-methoxy-2-nitrophenyl]acetic acid is sourced from PubChem (CID 171011245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).