(3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 5-bromofuran-2-carboxylate

C11H13BrN2O3 — CID 4517986

IUPAC(3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 5-bromofuran-2-carboxylate
SMILESO=C(ONC1=NCCCCC1)c1ccc(Br)o1
InChIInChI=1S/C11H13BrN2O3/c12-9-6-5-8(16-9)11(15)17-14-10-4-2-1-3-7-13-10/h5-6H,1-4,7H2,(H,13,14)
InChIKeyBUXPCPUJEXMCLM-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.68
Rot. Bonds1

About (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 5-bromofuran-2-carboxylate

(3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 5-bromofuran-2-carboxylate (PubChem CID 4517986) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name(3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 5-bromofuran-2-carboxylate
PubChem CID4517986
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC Name(3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 5-bromofuran-2-carboxylate
SMILESO=C(ONC1=NCCCCC1)c1ccc(Br)o1
InChIInChI=1S/C11H13BrN2O3/c12-9-6-5-8(16-9)11(15)17-14-10-4-2-1-3-7-13-10/h5-6H,1-4,7H2,(H,13,14)
InChIKeyBUXPCPUJEXMCLM-UHFFFAOYSA-N
XLogP2.68
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 5-bromofuran-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2-oxocyclohexyl) 5-bromofuran-2-carboxylate
CID 3625853
5-bromo-N-cyclododecylfuran-2-carboxamide
CID 2072742
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 2628765
tert-butyl 5-bromofuran-2-carboxylate
CID 18788676
5-bromofuran-2-carboxamide;hydrochloride
CID 175240071
(5-bromofuran-2-yl)-[(1E)-cycloocten-1-yl]methanone
CID 106655795
6-(5-bromofuran-2-carbonyl)oxyhexyl 5-bromofuran-2-carboxylate
CID 4926795
azepan-1-yl-(5-bromofuran-2-yl)methanone
CID 750410
1-[(5-bromofuran-2-carbonyl)amino]-3-cyclohexylurea
CID 4678581
pyridin-3-yl 5-bromofuran-2-carboxylate
CID 5244119
2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)acetic acid;hydrochloride
CID 171336518
(3,4,5,6-tetrahydro-2H-azepin-7-ylamino) N-(4-chloro-3-nitrophenyl)carbamate
CID 2316683

Frequently Asked Questions

What is the IUPAC name of (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 5-bromofuran-2-carboxylate?
The IUPAC name of (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 5-bromofuran-2-carboxylate (CID 4517986) is (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 5-bromofuran-2-carboxylate.
What is the SMILES notation for (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 5-bromofuran-2-carboxylate?
The canonical SMILES for (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 5-bromofuran-2-carboxylate is O=C(ONC1=NCCCCC1)c1ccc(Br)o1.
What is the InChIKey of (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 5-bromofuran-2-carboxylate?
The InChIKey is BUXPCPUJEXMCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3/c12-9-6-5-8(16-9)11(15)17-14-10-4-2-1-3-7-13-10/h5-6H,1-4,7H2,(H,13,14).
What are the key properties of (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 5-bromofuran-2-carboxylate?
(3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 5-bromofuran-2-carboxylate has a molecular weight of 301.14 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 5-bromofuran-2-carboxylate is sourced from PubChem (CID 4517986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).