6-bromo-2-[formyl(methyl)amino]-3,4-dihydro-1H-naphthalene-2-carboxylic acid

C13H14BrNO3 — CID 55234211

IUPAC6-bromo-2-[formyl(methyl)amino]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESCN(C=O)C1(C(=O)O)CCc2cc(Br)ccc2C1
InChIInChI=1S/C13H14BrNO3/c1-15(8-16)13(12(17)18)5-4-9-6-11(14)3-2-10(9)7-13/h2-3,6,8H,4-5,7H2,1H3,(H,17,18)
InChIKeyDWBGWVIOIWOKHG-UHFFFAOYSA-N
MW312.16 g/mol
LogP1.85
Rot. Bonds3

About 6-bromo-2-[formyl(methyl)amino]-3,4-dihydro-1H-naphthalene-2-carboxylic acid

6-bromo-2-[formyl(methyl)amino]-3,4-dihydro-1H-naphthalene-2-carboxylic acid (PubChem CID 55234211) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 6-bromo-2-[formyl(methyl)amino]-3,4-dihydro-1H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-[formyl(methyl)amino]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
PubChem CID55234211
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name6-bromo-2-[formyl(methyl)amino]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESCN(C=O)C1(C(=O)O)CCc2cc(Br)ccc2C1
InChIInChI=1S/C13H14BrNO3/c1-15(8-16)13(12(17)18)5-4-9-6-11(14)3-2-10(9)7-13/h2-3,6,8H,4-5,7H2,1H3,(H,17,18)
InChIKeyDWBGWVIOIWOKHG-UHFFFAOYSA-N
XLogP1.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[formyl(methyl)amino]-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The IUPAC name of 6-bromo-2-[formyl(methyl)amino]-3,4-dihydro-1H-naphthalene-2-carboxylic acid (CID 55234211) is 6-bromo-2-[formyl(methyl)amino]-3,4-dihydro-1H-naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-bromo-2-[formyl(methyl)amino]-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The canonical SMILES for 6-bromo-2-[formyl(methyl)amino]-3,4-dihydro-1H-naphthalene-2-carboxylic acid is CN(C=O)C1(C(=O)O)CCc2cc(Br)ccc2C1.
What is the InChIKey of 6-bromo-2-[formyl(methyl)amino]-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The InChIKey is DWBGWVIOIWOKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-15(8-16)13(12(17)18)5-4-9-6-11(14)3-2-10(9)7-13/h2-3,6,8H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 6-bromo-2-[formyl(methyl)amino]-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
6-bromo-2-[formyl(methyl)amino]-3,4-dihydro-1H-naphthalene-2-carboxylic acid has a molecular weight of 312.16 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[formyl(methyl)amino]-3,4-dihydro-1H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 55234211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).