(NZ)-N-[4-[5,7-dibromo-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine

C17H15Br2NO3 — CID 5442948

IUPAC(NZ)-N-[4-[5,7-dibromo-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine
SMILESC/C(CCc1oc2c(Br)cc(Br)cc2c1-c1ccc(C)o1)=N/O
InChIInChI=1S/C17H15Br2NO3/c1-9(20-21)3-5-15-16(14-6-4-10(2)22-14)12-7-11(18)8-13(19)17(12)23-15/h4,6-8,21H,3,5H2,1-2H3/b20-9-
InChIKeyKVQXCZPUDTWREV-UKWGHVSLSA-N
MW441.12 g/mol
LogP6.31
Rot. Bonds4

About (NZ)-N-[4-[5,7-dibromo-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine

(NZ)-N-[4-[5,7-dibromo-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine (PubChem CID 5442948) has the molecular formula C17H15Br2NO3 and a molecular weight of 441.12 g/mol. Its IUPAC name is (NZ)-N-[4-[5,7-dibromo-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[4-[5,7-dibromo-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine
PubChem CID5442948
Molecular FormulaC17H15Br2NO3
Molecular Weight441.12 g/mol
Exact Mass438.94
IUPAC Name(NZ)-N-[4-[5,7-dibromo-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine
SMILESC/C(CCc1oc2c(Br)cc(Br)cc2c1-c1ccc(C)o1)=N/O
InChIInChI=1S/C17H15Br2NO3/c1-9(20-21)3-5-15-16(14-6-4-10(2)22-14)12-7-11(18)8-13(19)17(12)23-15/h4,6-8,21H,3,5H2,1-2H3/b20-9-
InChIKeyKVQXCZPUDTWREV-UKWGHVSLSA-N
XLogP6.31
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.12
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[4-[5,7-dibromo-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[4-[5,7-dibromo-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine (CID 5442948) is (NZ)-N-[4-[5,7-dibromo-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[4-[5,7-dibromo-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[4-[5,7-dibromo-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine is C/C(CCc1oc2c(Br)cc(Br)cc2c1-c1ccc(C)o1)=N/O.
What is the InChIKey of (NZ)-N-[4-[5,7-dibromo-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine?
The InChIKey is KVQXCZPUDTWREV-UKWGHVSLSA-N. The full InChI is InChI=1S/C17H15Br2NO3/c1-9(20-21)3-5-15-16(14-6-4-10(2)22-14)12-7-11(18)8-13(19)17(12)23-15/h4,6-8,21H,3,5H2,1-2H3/b20-9-.
What are the key properties of (NZ)-N-[4-[5,7-dibromo-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine?
(NZ)-N-[4-[5,7-dibromo-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine has a molecular weight of 441.12 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[4-[5,7-dibromo-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine is sourced from PubChem (CID 5442948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).