2-(2-formyl-6-methoxy-4-nitrophenyl)acetic acid

C10H9NO6 — CID 171023666

IUPAC2-(2-formyl-6-methoxy-4-nitrophenyl)acetic acid
SMILESCOc1cc([N+](=O)[O-])cc(C=O)c1CC(=O)O
InChIInChI=1S/C10H9NO6/c1-17-9-3-7(11(15)16)2-6(5-12)8(9)4-10(13)14/h2-3,5H,4H2,1H3,(H,13,14)
InChIKeyHATJXBKYYRQJOY-UHFFFAOYSA-N
MW239.18 g/mol
LogP1.04
Rot. Bonds5

About 2-(2-formyl-6-methoxy-4-nitrophenyl)acetic acid

2-(2-formyl-6-methoxy-4-nitrophenyl)acetic acid (PubChem CID 171023666) has the molecular formula C10H9NO6 and a molecular weight of 239.18 g/mol. Its IUPAC name is 2-(2-formyl-6-methoxy-4-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-(2-formyl-6-methoxy-4-nitrophenyl)acetic acid
PubChem CID171023666
Molecular FormulaC10H9NO6
Molecular Weight239.18 g/mol
Exact Mass239.04
IUPAC Name2-(2-formyl-6-methoxy-4-nitrophenyl)acetic acid
SMILESCOc1cc([N+](=O)[O-])cc(C=O)c1CC(=O)O
InChIInChI=1S/C10H9NO6/c1-17-9-3-7(11(15)16)2-6(5-12)8(9)4-10(13)14/h2-3,5H,4H2,1H3,(H,13,14)
InChIKeyHATJXBKYYRQJOY-UHFFFAOYSA-N
XLogP1.04
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.18
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

2-(2-bromoacetyl)-3-methoxy-5-nitrobenzaldehyde
CID 171023169
(E)-3-(2-formyl-6-methoxy-4-nitrophenyl)prop-2-enoic acid
CID 171023140
methyl 2-(2-formyl-6-methyl-4-nitrophenyl)acetate
CID 171024715
(2R)-2-(2-formyl-6-methoxy-4-nitrophenoxy)propanoic acid
CID 1494514
2-(4-fluoro-2-formyl-6-nitrophenyl)acetic acid
CID 171015626
2-formyl-3-methoxy-5-nitrobenzoic acid
CID 171023213
2-methoxy-4-nitrobenzaldehyde
CID 2759599
2-(5-chloro-4-methoxy-2-nitrophenyl)acetic acid
CID 171003063
(2-bromo-6-methoxy-4-nitrophenyl)methanamine
CID 171019721
2-[2-(difluoromethoxy)-6-fluoro-4-nitrophenyl]acetic acid
CID 171032004
methyl 2-[2-(chloromethyl)-6-methoxy-4-nitrophenyl]acetate
CID 171022946
sodium 2-carboxy-6-methoxy-4-nitrophenolate
CID 139033764

Frequently Asked Questions

What is the IUPAC name of 2-(2-formyl-6-methoxy-4-nitrophenyl)acetic acid?
The IUPAC name of 2-(2-formyl-6-methoxy-4-nitrophenyl)acetic acid (CID 171023666) is 2-(2-formyl-6-methoxy-4-nitrophenyl)acetic acid.
What is the SMILES notation for 2-(2-formyl-6-methoxy-4-nitrophenyl)acetic acid?
The canonical SMILES for 2-(2-formyl-6-methoxy-4-nitrophenyl)acetic acid is COc1cc([N+](=O)[O-])cc(C=O)c1CC(=O)O.
What is the InChIKey of 2-(2-formyl-6-methoxy-4-nitrophenyl)acetic acid?
The InChIKey is HATJXBKYYRQJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO6/c1-17-9-3-7(11(15)16)2-6(5-12)8(9)4-10(13)14/h2-3,5H,4H2,1H3,(H,13,14).
What are the key properties of 2-(2-formyl-6-methoxy-4-nitrophenyl)acetic acid?
2-(2-formyl-6-methoxy-4-nitrophenyl)acetic acid has a molecular weight of 239.18 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-formyl-6-methoxy-4-nitrophenyl)acetic acid is sourced from PubChem (CID 171023666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).