7-bromo-2-(methylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid

C12H14BrNO2 — CID 166829750

IUPAC7-bromo-2-(methylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESCNC1(C(=O)O)CCc2ccc(Br)cc2C1
InChIInChI=1S/C12H14BrNO2/c1-14-12(11(15)16)5-4-8-2-3-10(13)6-9(8)7-12/h2-3,6,14H,4-5,7H2,1H3,(H,15,16)
InChIKeyQXSOPSPEPFGVNZ-UHFFFAOYSA-N
MW284.15 g/mol
LogP1.98
Rot. Bonds2

About 7-bromo-2-(methylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid

7-bromo-2-(methylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid (PubChem CID 166829750) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 7-bromo-2-(methylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name7-bromo-2-(methylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
PubChem CID166829750
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name7-bromo-2-(methylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESCNC1(C(=O)O)CCc2ccc(Br)cc2C1
InChIInChI=1S/C12H14BrNO2/c1-14-12(11(15)16)5-4-8-2-3-10(13)6-9(8)7-12/h2-3,6,14H,4-5,7H2,1H3,(H,15,16)
InChIKeyQXSOPSPEPFGVNZ-UHFFFAOYSA-N
XLogP1.98
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-(methylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The IUPAC name of 7-bromo-2-(methylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid (CID 166829750) is 7-bromo-2-(methylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid.
What is the SMILES notation for 7-bromo-2-(methylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The canonical SMILES for 7-bromo-2-(methylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid is CNC1(C(=O)O)CCc2ccc(Br)cc2C1.
What is the InChIKey of 7-bromo-2-(methylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The InChIKey is QXSOPSPEPFGVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-14-12(11(15)16)5-4-8-2-3-10(13)6-9(8)7-12/h2-3,6,14H,4-5,7H2,1H3,(H,15,16).
What are the key properties of 7-bromo-2-(methylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
7-bromo-2-(methylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid has a molecular weight of 284.15 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(methylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 166829750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).