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

C10H9NO5 — CID 171014462

IUPAC2-(4-formyl-2-methyl-6-nitrophenyl)acetic acid
SMILESCc1cc(C=O)cc([N+](=O)[O-])c1CC(=O)O
InChIInChI=1S/C10H9NO5/c1-6-2-7(5-12)3-9(11(15)16)8(6)4-10(13)14/h2-3,5H,4H2,1H3,(H,13,14)
InChIKeyHFLJZDBFRFVQLN-UHFFFAOYSA-N
MW223.18 g/mol
LogP1.34
Rot. Bonds4

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

2-(4-formyl-2-methyl-6-nitrophenyl)acetic acid (PubChem CID 171014462) has the molecular formula C10H9NO5 and a molecular weight of 223.18 g/mol. Its IUPAC name is 2-(4-formyl-2-methyl-6-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-(4-formyl-2-methyl-6-nitrophenyl)acetic acid
PubChem CID171014462
Molecular FormulaC10H9NO5
Molecular Weight223.18 g/mol
Exact Mass223.05
IUPAC Name2-(4-formyl-2-methyl-6-nitrophenyl)acetic acid
SMILESCc1cc(C=O)cc([N+](=O)[O-])c1CC(=O)O
InChIInChI=1S/C10H9NO5/c1-6-2-7(5-12)3-9(11(15)16)8(6)4-10(13)14/h2-3,5H,4H2,1H3,(H,13,14)
InChIKeyHFLJZDBFRFVQLN-UHFFFAOYSA-N
XLogP1.34
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-formyl-2-nitrophenyl)acetic acid
CID 22931275
2-[4-(difluoromethoxy)-2-methyl-6-nitrophenyl]acetic acid
CID 171032367
2-(4-fluoro-2-formyl-6-nitrophenyl)acetic acid
CID 171015626
4-bromo-3,5-dinitrobenzaldehyde
CID 91286899
ethyl 2-(2,4-dimethyl-6-nitrophenyl)acetate
CID 134615202
4-formyl-2-methyl-6-nitrobenzenesulfonyl chloride
CID 171013609
2-(2-chloro-6-methyl-4-nitrophenyl)acetic acid
CID 118994614
2-(2-fluoro-4-formyl-6-nitrophenoxy)acetic acid
CID 18452147
2-[5-(bromomethyl)-4-methyl-2-nitrophenyl]acetic acid
CID 171012046
2-(4-formyl-2-nitrophenoxy)acetic acid
CID 4763784
2-(4-formyl-2-nitrophenyl)sulfanylacetic acid
CID 597325
2-(4-formyl-2-nitrophenyl)acetamide
CID 87921397

Frequently Asked Questions

What is the IUPAC name of 2-(4-formyl-2-methyl-6-nitrophenyl)acetic acid?
The IUPAC name of 2-(4-formyl-2-methyl-6-nitrophenyl)acetic acid (CID 171014462) is 2-(4-formyl-2-methyl-6-nitrophenyl)acetic acid.
What is the SMILES notation for 2-(4-formyl-2-methyl-6-nitrophenyl)acetic acid?
The canonical SMILES for 2-(4-formyl-2-methyl-6-nitrophenyl)acetic acid is Cc1cc(C=O)cc([N+](=O)[O-])c1CC(=O)O.
What is the InChIKey of 2-(4-formyl-2-methyl-6-nitrophenyl)acetic acid?
The InChIKey is HFLJZDBFRFVQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO5/c1-6-2-7(5-12)3-9(11(15)16)8(6)4-10(13)14/h2-3,5H,4H2,1H3,(H,13,14).
What are the key properties of 2-(4-formyl-2-methyl-6-nitrophenyl)acetic acid?
2-(4-formyl-2-methyl-6-nitrophenyl)acetic acid has a molecular weight of 223.18 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formyl-2-methyl-6-nitrophenyl)acetic acid is sourced from PubChem (CID 171014462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).