N-(2-amino-4-bromophenyl)oxane-2-carboxamide

C12H15BrN2O2 — CID 62213310

IUPACN-(2-amino-4-bromophenyl)oxane-2-carboxamide
SMILESNc1cc(Br)ccc1NC(=O)C1CCCCO1
InChIInChI=1S/C12H15BrN2O2/c13-8-4-5-10(9(14)7-8)15-12(16)11-3-1-2-6-17-11/h4-5,7,11H,1-3,6,14H2,(H,15,16)
InChIKeyQBGCSIIARRPODQ-UHFFFAOYSA-N
MW299.17 g/mol
LogP2.54
Rot. Bonds2

About N-(2-amino-4-bromophenyl)oxane-2-carboxamide

N-(2-amino-4-bromophenyl)oxane-2-carboxamide (PubChem CID 62213310) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is N-(2-amino-4-bromophenyl)oxane-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-4-bromophenyl)oxane-2-carboxamide
PubChem CID62213310
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC NameN-(2-amino-4-bromophenyl)oxane-2-carboxamide
SMILESNc1cc(Br)ccc1NC(=O)C1CCCCO1
InChIInChI=1S/C12H15BrN2O2/c13-8-4-5-10(9(14)7-8)15-12(16)11-3-1-2-6-17-11/h4-5,7,11H,1-3,6,14H2,(H,15,16)
InChIKeyQBGCSIIARRPODQ-UHFFFAOYSA-N
XLogP2.54
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-bromophenyl)oxane-2-carboxamide?
The IUPAC name of N-(2-amino-4-bromophenyl)oxane-2-carboxamide (CID 62213310) is N-(2-amino-4-bromophenyl)oxane-2-carboxamide.
What is the SMILES notation for N-(2-amino-4-bromophenyl)oxane-2-carboxamide?
The canonical SMILES for N-(2-amino-4-bromophenyl)oxane-2-carboxamide is Nc1cc(Br)ccc1NC(=O)C1CCCCO1.
What is the InChIKey of N-(2-amino-4-bromophenyl)oxane-2-carboxamide?
The InChIKey is QBGCSIIARRPODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c13-8-4-5-10(9(14)7-8)15-12(16)11-3-1-2-6-17-11/h4-5,7,11H,1-3,6,14H2,(H,15,16).
What are the key properties of N-(2-amino-4-bromophenyl)oxane-2-carboxamide?
N-(2-amino-4-bromophenyl)oxane-2-carboxamide has a molecular weight of 299.17 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-bromophenyl)oxane-2-carboxamide is sourced from PubChem (CID 62213310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).