2-(6-bromo-3-methoxy-2-nitrophenyl)acetic acid

C9H8BrNO5 — CID 171007936

IUPAC2-(6-bromo-3-methoxy-2-nitrophenyl)acetic acid
SMILESCOc1ccc(Br)c(CC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C9H8BrNO5/c1-16-7-3-2-6(10)5(4-8(12)13)9(7)11(14)15/h2-3H,4H2,1H3,(H,12,13)
InChIKeyUFSMQSJOVBVHND-UHFFFAOYSA-N
MW290.07 g/mol
LogP1.99
Rot. Bonds4

About 2-(6-bromo-3-methoxy-2-nitrophenyl)acetic acid

2-(6-bromo-3-methoxy-2-nitrophenyl)acetic acid (PubChem CID 171007936) has the molecular formula C9H8BrNO5 and a molecular weight of 290.07 g/mol. Its IUPAC name is 2-(6-bromo-3-methoxy-2-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-(6-bromo-3-methoxy-2-nitrophenyl)acetic acid
PubChem CID171007936
Molecular FormulaC9H8BrNO5
Molecular Weight290.07 g/mol
Exact Mass288.96
IUPAC Name2-(6-bromo-3-methoxy-2-nitrophenyl)acetic acid
SMILESCOc1ccc(Br)c(CC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C9H8BrNO5/c1-16-7-3-2-6(10)5(4-8(12)13)9(7)11(14)15/h2-3H,4H2,1H3,(H,12,13)
InChIKeyUFSMQSJOVBVHND-UHFFFAOYSA-N
XLogP1.99
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.07
LogP ≤ 51.99
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

2-(3-bromo-2-methoxy-6-nitrophenyl)acetic acid
CID 171007889
2-(3,4-dimethoxy-2-nitrophenyl)acetic acid
CID 68912474
2-(3-bromo-5-methoxy-2-nitrophenyl)acetic acid
CID 171008028
2-(2-bromo-3,6-dimethoxyphenyl)acetic acid
CID 84810613
2-(2-bromo-4-methoxy-6-nitrophenyl)acetic acid
CID 171007604
1-bromo-3,4-dimethoxy-2-nitrobenzene
CID 66522885
2-(2-bromo-6-hydroxy-3-methoxyphenyl)acetic acid
CID 84806650
2-[2-(difluoromethyl)-5-methoxy-3-nitro-4-pyridinyl]acetic acid
CID 133099309
2-[3-(difluoromethoxy)-6-fluoro-2-nitrophenyl]acetic acid
CID 171032012
2-(6-bromo-3-cyano-2-methoxyphenyl)acetic acid
CID 131336357
2-(3-hydroxy-5-methoxy-4-nitrophenyl)acetic acid
CID 18188085
2-[5-(bromomethyl)-4-methoxy-2-nitrophenyl]acetic acid
CID 171011245

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-3-methoxy-2-nitrophenyl)acetic acid?
The IUPAC name of 2-(6-bromo-3-methoxy-2-nitrophenyl)acetic acid (CID 171007936) is 2-(6-bromo-3-methoxy-2-nitrophenyl)acetic acid.
What is the SMILES notation for 2-(6-bromo-3-methoxy-2-nitrophenyl)acetic acid?
The canonical SMILES for 2-(6-bromo-3-methoxy-2-nitrophenyl)acetic acid is COc1ccc(Br)c(CC(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-(6-bromo-3-methoxy-2-nitrophenyl)acetic acid?
The InChIKey is UFSMQSJOVBVHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO5/c1-16-7-3-2-6(10)5(4-8(12)13)9(7)11(14)15/h2-3H,4H2,1H3,(H,12,13).
What are the key properties of 2-(6-bromo-3-methoxy-2-nitrophenyl)acetic acid?
2-(6-bromo-3-methoxy-2-nitrophenyl)acetic acid has a molecular weight of 290.07 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-3-methoxy-2-nitrophenyl)acetic acid is sourced from PubChem (CID 171007936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).