(NZ)-N-[1-(5-methoxy-7-methyl-1-benzofuran-3-yl)ethylidene]hydroxylamine

C12H13NO3 — CID 5407554

IUPAC(NZ)-N-[1-(5-methoxy-7-methyl-1-benzofuran-3-yl)ethylidene]hydroxylamine
SMILESCOc1cc(C)c2occ(/C(C)=N\O)c2c1
InChIInChI=1S/C12H13NO3/c1-7-4-9(15-3)5-10-11(8(2)13-14)6-16-12(7)10/h4-6,14H,1-3H3/b13-8-
InChIKeyPCQLROAYZFXRQJ-JYRVWZFOSA-N
MW219.24 g/mol
LogP2.95
Rot. Bonds2

About (NZ)-N-[1-(5-methoxy-7-methyl-1-benzofuran-3-yl)ethylidene]hydroxylamine

(NZ)-N-[1-(5-methoxy-7-methyl-1-benzofuran-3-yl)ethylidene]hydroxylamine (PubChem CID 5407554) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (NZ)-N-[1-(5-methoxy-7-methyl-1-benzofuran-3-yl)ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[1-(5-methoxy-7-methyl-1-benzofuran-3-yl)ethylidene]hydroxylamine
PubChem CID5407554
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(NZ)-N-[1-(5-methoxy-7-methyl-1-benzofuran-3-yl)ethylidene]hydroxylamine
SMILESCOc1cc(C)c2occ(/C(C)=N\O)c2c1
InChIInChI=1S/C12H13NO3/c1-7-4-9(15-3)5-10-11(8(2)13-14)6-16-12(7)10/h4-6,14H,1-3H3/b13-8-
InChIKeyPCQLROAYZFXRQJ-JYRVWZFOSA-N
XLogP2.95
TPSA54.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.95
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-[1-(5-methoxy-7-methyl-1-benzofuran-3-yl)ethylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[1-(5-methoxy-7-methyl-1-benzofuran-3-yl)ethylidene]hydroxylamine (CID 5407554) is (NZ)-N-[1-(5-methoxy-7-methyl-1-benzofuran-3-yl)ethylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[1-(5-methoxy-7-methyl-1-benzofuran-3-yl)ethylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[1-(5-methoxy-7-methyl-1-benzofuran-3-yl)ethylidene]hydroxylamine is COc1cc(C)c2occ(/C(C)=N\O)c2c1.
What is the InChIKey of (NZ)-N-[1-(5-methoxy-7-methyl-1-benzofuran-3-yl)ethylidene]hydroxylamine?
The InChIKey is PCQLROAYZFXRQJ-JYRVWZFOSA-N. The full InChI is InChI=1S/C12H13NO3/c1-7-4-9(15-3)5-10-11(8(2)13-14)6-16-12(7)10/h4-6,14H,1-3H3/b13-8-.
What are the key properties of (NZ)-N-[1-(5-methoxy-7-methyl-1-benzofuran-3-yl)ethylidene]hydroxylamine?
(NZ)-N-[1-(5-methoxy-7-methyl-1-benzofuran-3-yl)ethylidene]hydroxylamine has a molecular weight of 219.24 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[1-(5-methoxy-7-methyl-1-benzofuran-3-yl)ethylidene]hydroxylamine is sourced from PubChem (CID 5407554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).