5-bromo-9H-xanthen-1-amine

C13H10BrNO — CID 121395014

IUPAC5-bromo-9H-xanthen-1-amine
SMILESNc1cccc2c1Cc1cccc(Br)c1O2
InChIInChI=1S/C13H10BrNO/c14-10-4-1-3-8-7-9-11(15)5-2-6-12(9)16-13(8)10/h1-6H,7,15H2
InChIKeyQFVBJLMIDMVYCL-UHFFFAOYSA-N
MW276.13 g/mol
LogP3.73
Rot. Bonds

About 5-bromo-9H-xanthen-1-amine

5-bromo-9H-xanthen-1-amine (PubChem CID 121395014) has the molecular formula C13H10BrNO and a molecular weight of 276.13 g/mol. Its IUPAC name is 5-bromo-9H-xanthen-1-amine.

Molecular Properties

Compound Name5-bromo-9H-xanthen-1-amine
PubChem CID121395014
Molecular FormulaC13H10BrNO
Molecular Weight276.13 g/mol
Exact Mass274.99
IUPAC Name5-bromo-9H-xanthen-1-amine
SMILESNc1cccc2c1Cc1cccc(Br)c1O2
InChIInChI=1S/C13H10BrNO/c14-10-4-1-3-8-7-9-11(15)5-2-6-12(9)16-13(8)10/h1-6H,7,15H2
InChIKeyQFVBJLMIDMVYCL-UHFFFAOYSA-N
XLogP3.73
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9H-xanthen-1-amine;hydrochloride
CID 175135192
1-bromo-9H-xanthene;9H-xanthene
CID 174712211
8-bromo-9H-xanthen-3-amine
CID 121394403
6-bromo-10H-phenoxazin-1-amine
CID 122470281
1H-indazole;9H-xanthen-1-amine
CID 175059055
9H-xanthene-3,5-diamine
CID 70452318
1-chloro-5-methoxy-9H-xanthene
CID 14570239
9H-xanthene-3,4-diamine
CID 174775292
8,14-dihydrochromeno[2,3-a]xanthene;ethane;methanol
CID 158360982
2-sulfonyl-3H-1-benzofuran-7-amine
CID 170944221
9H-xanthen-4-ol
CID 12554333
9-bromo-3,5-dihydro-2H-1-benzoxepin-4-one
CID 82621992

Frequently Asked Questions

What is the IUPAC name of 5-bromo-9H-xanthen-1-amine?
The IUPAC name of 5-bromo-9H-xanthen-1-amine (CID 121395014) is 5-bromo-9H-xanthen-1-amine.
What is the SMILES notation for 5-bromo-9H-xanthen-1-amine?
The canonical SMILES for 5-bromo-9H-xanthen-1-amine is Nc1cccc2c1Cc1cccc(Br)c1O2.
What is the InChIKey of 5-bromo-9H-xanthen-1-amine?
The InChIKey is QFVBJLMIDMVYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO/c14-10-4-1-3-8-7-9-11(15)5-2-6-12(9)16-13(8)10/h1-6H,7,15H2.
What are the key properties of 5-bromo-9H-xanthen-1-amine?
5-bromo-9H-xanthen-1-amine has a molecular weight of 276.13 g/mol, XLogP of 3.73, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-9H-xanthen-1-amine is sourced from PubChem (CID 121395014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).