6-bromo-2-(prop-2-ynylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid

C14H14BrNO2 — CID 55248271

IUPAC6-bromo-2-(prop-2-ynylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESC#CCNC1(C(=O)O)CCc2cc(Br)ccc2C1
InChIInChI=1S/C14H14BrNO2/c1-2-7-16-14(13(17)18)6-5-10-8-12(15)4-3-11(10)9-14/h1,3-4,8,16H,5-7,9H2,(H,17,18)
InChIKeyRIWDMFXGSIJLDF-UHFFFAOYSA-N
MW308.18 g/mol
LogP1.98
Rot. Bonds3

About 6-bromo-2-(prop-2-ynylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid

6-bromo-2-(prop-2-ynylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid (PubChem CID 55248271) has the molecular formula C14H14BrNO2 and a molecular weight of 308.18 g/mol. Its IUPAC name is 6-bromo-2-(prop-2-ynylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-(prop-2-ynylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
PubChem CID55248271
Molecular FormulaC14H14BrNO2
Molecular Weight308.18 g/mol
Exact Mass307.02
IUPAC Name6-bromo-2-(prop-2-ynylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESC#CCNC1(C(=O)O)CCc2cc(Br)ccc2C1
InChIInChI=1S/C14H14BrNO2/c1-2-7-16-14(13(17)18)6-5-10-8-12(15)4-3-11(10)9-14/h1,3-4,8,16H,5-7,9H2,(H,17,18)
InChIKeyRIWDMFXGSIJLDF-UHFFFAOYSA-N
XLogP1.98
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(prop-2-ynylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The IUPAC name of 6-bromo-2-(prop-2-ynylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid (CID 55248271) is 6-bromo-2-(prop-2-ynylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-bromo-2-(prop-2-ynylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The canonical SMILES for 6-bromo-2-(prop-2-ynylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid is C#CCNC1(C(=O)O)CCc2cc(Br)ccc2C1.
What is the InChIKey of 6-bromo-2-(prop-2-ynylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The InChIKey is RIWDMFXGSIJLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2/c1-2-7-16-14(13(17)18)6-5-10-8-12(15)4-3-11(10)9-14/h1,3-4,8,16H,5-7,9H2,(H,17,18).
What are the key properties of 6-bromo-2-(prop-2-ynylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
6-bromo-2-(prop-2-ynylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid has a molecular weight of 308.18 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(prop-2-ynylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 55248271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).