2,3-dimethylaniline;formic acid

C9H13NO2 — CID 66886773

IUPAC2,3-dimethylaniline;formic acid
SMILESCc1cccc(N)c1C.O=CO
InChIInChI=1S/C8H11N.CH2O2/c1-6-4-3-5-8(9)7(6)2;2-1-3/h3-5H,9H2,1-2H3;1H,(H,2,3)
InChIKeyLMIQFNHOWUDHGK-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.59
Rot. Bonds

About 2,3-dimethylaniline;formic acid

2,3-dimethylaniline;formic acid (PubChem CID 66886773) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 2,3-dimethylaniline;formic acid.

Molecular Properties

Compound Name2,3-dimethylaniline;formic acid
PubChem CID66886773
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name2,3-dimethylaniline;formic acid
SMILESCc1cccc(N)c1C.O=CO
InChIInChI=1S/C8H11N.CH2O2/c1-6-4-3-5-8(9)7(6)2;2-1-3/h3-5H,9H2,1-2H3;1H,(H,2,3)
InChIKeyLMIQFNHOWUDHGK-UHFFFAOYSA-N
XLogP1.59
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethylaniline;ethane
CID 142025904
2,3-dimethylaniline;sulfur dioxide
CID 154998449
2,3-dimethylaniline;sulfur trioxide
CID 174311736
2,3-dimethylaniline;N,N-dimethylmethanamine
CID 69304768
formic acid;1,2-xylene
CID 175948526
2-amino-6-methylbenzaldehyde
CID 23046538
N-benzyl-1-phenylmethanamine;2,3-dimethylaniline
CID 70576853
acetaldehyde;ethane;2-methylaniline
CID 144857558
1-cyclopropyl-2,3-dimethylbenzene;ethane;formic acid
CID 144560479
3-amino-2-methylphenol;hydrate
CID 175262808
methanol;3-methylbenzene-1,2-diamine
CID 174839717
2-(3-amino-2-methylphenyl)acetaldehyde
CID 174431818

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylaniline;formic acid?
The IUPAC name of 2,3-dimethylaniline;formic acid (CID 66886773) is 2,3-dimethylaniline;formic acid.
What is the SMILES notation for 2,3-dimethylaniline;formic acid?
The canonical SMILES for 2,3-dimethylaniline;formic acid is Cc1cccc(N)c1C.O=CO.
What is the InChIKey of 2,3-dimethylaniline;formic acid?
The InChIKey is LMIQFNHOWUDHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N.CH2O2/c1-6-4-3-5-8(9)7(6)2;2-1-3/h3-5H,9H2,1-2H3;1H,(H,2,3).
What are the key properties of 2,3-dimethylaniline;formic acid?
2,3-dimethylaniline;formic acid has a molecular weight of 167.21 g/mol, XLogP of 1.59, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylaniline;formic acid is sourced from PubChem (CID 66886773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).