1-bromo-3-(furan-2-yl)-N,N-dimethyl-2,4,1-benzoxazaphosphinin-6-amine

C13H12BrN2O2P — CID 134932684

IUPAC1-bromo-3-(furan-2-yl)-N,N-dimethyl-2,4,1-benzoxazaphosphinin-6-amine
SMILESCN(C)c1ccc2c(c1)N=C(c1ccco1)OP2Br
InChIInChI=1S/C13H12BrN2O2P/c1-16(2)9-5-6-12-10(8-9)15-13(18-19(12)14)11-4-3-7-17-11/h3-8H,1-2H3
InChIKeyNHJQQUVXCKFLIX-UHFFFAOYSA-N
MW339.13 g/mol
LogP3.79
Rot. Bonds2

About 1-bromo-3-(furan-2-yl)-N,N-dimethyl-2,4,1-benzoxazaphosphinin-6-amine

1-bromo-3-(furan-2-yl)-N,N-dimethyl-2,4,1-benzoxazaphosphinin-6-amine (PubChem CID 134932684) has the molecular formula C13H12BrN2O2P and a molecular weight of 339.13 g/mol. Its IUPAC name is 1-bromo-3-(furan-2-yl)-N,N-dimethyl-2,4,1-benzoxazaphosphinin-6-amine.

Molecular Properties

Compound Name1-bromo-3-(furan-2-yl)-N,N-dimethyl-2,4,1-benzoxazaphosphinin-6-amine
PubChem CID134932684
Molecular FormulaC13H12BrN2O2P
Molecular Weight339.13 g/mol
Exact Mass337.98
IUPAC Name1-bromo-3-(furan-2-yl)-N,N-dimethyl-2,4,1-benzoxazaphosphinin-6-amine
SMILESCN(C)c1ccc2c(c1)N=C(c1ccco1)OP2Br
InChIInChI=1S/C13H12BrN2O2P/c1-16(2)9-5-6-12-10(8-9)15-13(18-19(12)14)11-4-3-7-17-11/h3-8H,1-2H3
InChIKeyNHJQQUVXCKFLIX-UHFFFAOYSA-N
XLogP3.79
TPSA37.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.13
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(furan-2-yl)-N,N-dimethyl-2,4,1-benzoxazaphosphinin-6-amine?
The IUPAC name of 1-bromo-3-(furan-2-yl)-N,N-dimethyl-2,4,1-benzoxazaphosphinin-6-amine (CID 134932684) is 1-bromo-3-(furan-2-yl)-N,N-dimethyl-2,4,1-benzoxazaphosphinin-6-amine.
What is the SMILES notation for 1-bromo-3-(furan-2-yl)-N,N-dimethyl-2,4,1-benzoxazaphosphinin-6-amine?
The canonical SMILES for 1-bromo-3-(furan-2-yl)-N,N-dimethyl-2,4,1-benzoxazaphosphinin-6-amine is CN(C)c1ccc2c(c1)N=C(c1ccco1)OP2Br.
What is the InChIKey of 1-bromo-3-(furan-2-yl)-N,N-dimethyl-2,4,1-benzoxazaphosphinin-6-amine?
The InChIKey is NHJQQUVXCKFLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN2O2P/c1-16(2)9-5-6-12-10(8-9)15-13(18-19(12)14)11-4-3-7-17-11/h3-8H,1-2H3.
What are the key properties of 1-bromo-3-(furan-2-yl)-N,N-dimethyl-2,4,1-benzoxazaphosphinin-6-amine?
1-bromo-3-(furan-2-yl)-N,N-dimethyl-2,4,1-benzoxazaphosphinin-6-amine has a molecular weight of 339.13 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(furan-2-yl)-N,N-dimethyl-2,4,1-benzoxazaphosphinin-6-amine is sourced from PubChem (CID 134932684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).