(4-amino-3-bromophenyl)-(cyclohepten-1-yl)methanone

C14H16BrNO — CID 106655438

IUPAC(4-amino-3-bromophenyl)-(cyclohepten-1-yl)methanone
SMILESNc1ccc(C(=O)C2=CCCCCC2)cc1Br
InChIInChI=1S/C14H16BrNO/c15-12-9-11(7-8-13(12)16)14(17)10-5-3-1-2-4-6-10/h5,7-9H,1-4,6,16H2
InChIKeyFWCAXBAFXONJMI-UHFFFAOYSA-N
MW294.19 g/mol
LogP4.10
Rot. Bonds2

About (4-amino-3-bromophenyl)-(cyclohepten-1-yl)methanone

(4-amino-3-bromophenyl)-(cyclohepten-1-yl)methanone (PubChem CID 106655438) has the molecular formula C14H16BrNO and a molecular weight of 294.19 g/mol. Its IUPAC name is (4-amino-3-bromophenyl)-(cyclohepten-1-yl)methanone.

Molecular Properties

Compound Name(4-amino-3-bromophenyl)-(cyclohepten-1-yl)methanone
PubChem CID106655438
Molecular FormulaC14H16BrNO
Molecular Weight294.19 g/mol
Exact Mass293.04
IUPAC Name(4-amino-3-bromophenyl)-(cyclohepten-1-yl)methanone
SMILESNc1ccc(C(=O)C2=CCCCCC2)cc1Br
InChIInChI=1S/C14H16BrNO/c15-12-9-11(7-8-13(12)16)14(17)10-5-3-1-2-4-6-10/h5,7-9H,1-4,6,16H2
InChIKeyFWCAXBAFXONJMI-UHFFFAOYSA-N
XLogP4.10
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 54.10
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

(4-amino-3-bromophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanone
CID 116582131
[(1E)-cycloocten-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone
CID 106655875
cyclohexen-1-yl(naphthalen-2-yl)methanone
CID 62078640
(3-chloro-4-iodophenyl)-[(1E)-cycloocten-1-yl]methanone
CID 106655975
[(1E)-cycloocten-1-yl]-quinoxalin-6-ylmethanone
CID 106651853
1,3-benzodioxol-5-yl(cyclohepten-1-yl)methanone
CID 114999931
[2-amino-5-(trifluoromethyl)phenyl]-[(1E)-cycloocten-1-yl]methanone
CID 106652173
cyclohexen-1-yl(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 62200881
(2-bromo-5-methylphenyl)-[(1E)-cycloocten-1-yl]methanone
CID 106655776
(3-bromo-5-chlorophenyl)-[(1E)-cycloocten-1-yl]methanone
CID 114019180
[(1E)-cycloocten-1-yl]-(3,5-difluorophenyl)methanone
CID 106651781
(3-amino-2,6-difluorophenyl)-(cyclohepten-1-yl)methanone
CID 79768522

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-bromophenyl)-(cyclohepten-1-yl)methanone?
The IUPAC name of (4-amino-3-bromophenyl)-(cyclohepten-1-yl)methanone (CID 106655438) is (4-amino-3-bromophenyl)-(cyclohepten-1-yl)methanone.
What is the SMILES notation for (4-amino-3-bromophenyl)-(cyclohepten-1-yl)methanone?
The canonical SMILES for (4-amino-3-bromophenyl)-(cyclohepten-1-yl)methanone is Nc1ccc(C(=O)C2=CCCCCC2)cc1Br.
What is the InChIKey of (4-amino-3-bromophenyl)-(cyclohepten-1-yl)methanone?
The InChIKey is FWCAXBAFXONJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO/c15-12-9-11(7-8-13(12)16)14(17)10-5-3-1-2-4-6-10/h5,7-9H,1-4,6,16H2.
What are the key properties of (4-amino-3-bromophenyl)-(cyclohepten-1-yl)methanone?
(4-amino-3-bromophenyl)-(cyclohepten-1-yl)methanone has a molecular weight of 294.19 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-bromophenyl)-(cyclohepten-1-yl)methanone is sourced from PubChem (CID 106655438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).