2-(aminomethoxycarbonyl)benzoic acid;ethane;molecular hydrogen

C13H23NO4 — CID 178047653

IUPAC2-(aminomethoxycarbonyl)benzoic acid;ethane;molecular hydrogen
SMILESCC.CC.NCOC(=O)c1ccccc1C(=O)O.[H][H]
InChIInChI=1S/C9H9NO4.2C2H6.H2/c10-5-14-9(13)7-4-2-1-3-6(7)8(11)12;2*1-2;/h1-4H,5,10H2,(H,11,12);2*1-2H3;1H
InChIKeyFJTGFTPYQVXCHW-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.76
Rot. Bonds3

About 2-(aminomethoxycarbonyl)benzoic acid;ethane;molecular hydrogen

2-(aminomethoxycarbonyl)benzoic acid;ethane;molecular hydrogen (PubChem CID 178047653) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-(aminomethoxycarbonyl)benzoic acid;ethane;molecular hydrogen.

Molecular Properties

Compound Name2-(aminomethoxycarbonyl)benzoic acid;ethane;molecular hydrogen
PubChem CID178047653
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name2-(aminomethoxycarbonyl)benzoic acid;ethane;molecular hydrogen
SMILESCC.CC.NCOC(=O)c1ccccc1C(=O)O.[H][H]
InChIInChI=1S/C9H9NO4.2C2H6.H2/c10-5-14-9(13)7-4-2-1-3-6(7)8(11)12;2*1-2;/h1-4H,5,10H2,(H,11,12);2*1-2H3;1H
InChIKeyFJTGFTPYQVXCHW-UHFFFAOYSA-N
XLogP2.76
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethoxycarbonyl)benzoic acid;ethane;molecular hydrogen?
The IUPAC name of 2-(aminomethoxycarbonyl)benzoic acid;ethane;molecular hydrogen (CID 178047653) is 2-(aminomethoxycarbonyl)benzoic acid;ethane;molecular hydrogen.
What is the SMILES notation for 2-(aminomethoxycarbonyl)benzoic acid;ethane;molecular hydrogen?
The canonical SMILES for 2-(aminomethoxycarbonyl)benzoic acid;ethane;molecular hydrogen is CC.CC.NCOC(=O)c1ccccc1C(=O)O.[H][H].
What is the InChIKey of 2-(aminomethoxycarbonyl)benzoic acid;ethane;molecular hydrogen?
The InChIKey is FJTGFTPYQVXCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4.2C2H6.H2/c10-5-14-9(13)7-4-2-1-3-6(7)8(11)12;2*1-2;/h1-4H,5,10H2,(H,11,12);2*1-2H3;1H.
What are the key properties of 2-(aminomethoxycarbonyl)benzoic acid;ethane;molecular hydrogen?
2-(aminomethoxycarbonyl)benzoic acid;ethane;molecular hydrogen has a molecular weight of 257.33 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethoxycarbonyl)benzoic acid;ethane;molecular hydrogen is sourced from PubChem (CID 178047653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).