2-amino-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrate

C11H15NO3 — CID 91886239

IUPAC2-amino-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrate
SMILESNC1(C(=O)O)CCc2ccccc2C1.O
InChIInChI=1S/C11H13NO2.H2O/c12-11(10(13)14)6-5-8-3-1-2-4-9(8)7-11;/h1-4H,5-7,12H2,(H,13,14);1H2
InChIKeyDZOMKZZZHYFYLN-UHFFFAOYSA-N
MW209.25 g/mol
LogP0.13
Rot. Bonds1

About 2-amino-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrate

2-amino-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrate (PubChem CID 91886239) has the molecular formula C11H15NO3 and a molecular weight of 209.25 g/mol. Its IUPAC name is 2-amino-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrate.

Molecular Properties

Compound Name2-amino-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrate
PubChem CID91886239
Molecular FormulaC11H15NO3
Molecular Weight209.25 g/mol
Exact Mass209.11
IUPAC Name2-amino-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrate
SMILESNC1(C(=O)O)CCc2ccccc2C1.O
InChIInChI=1S/C11H13NO2.H2O/c12-11(10(13)14)6-5-8-3-1-2-4-9(8)7-11;/h1-4H,5-7,12H2,(H,13,14);1H2
InChIKeyDZOMKZZZHYFYLN-UHFFFAOYSA-N
XLogP0.13
TPSA94.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrate?
The IUPAC name of 2-amino-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrate (CID 91886239) is 2-amino-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrate.
What is the SMILES notation for 2-amino-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrate?
The canonical SMILES for 2-amino-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrate is NC1(C(=O)O)CCc2ccccc2C1.O.
What is the InChIKey of 2-amino-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrate?
The InChIKey is DZOMKZZZHYFYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2.H2O/c12-11(10(13)14)6-5-8-3-1-2-4-9(8)7-11;/h1-4H,5-7,12H2,(H,13,14);1H2.
What are the key properties of 2-amino-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrate?
2-amino-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrate has a molecular weight of 209.25 g/mol, XLogP of 0.13, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrate is sourced from PubChem (CID 91886239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).