(NE)-N-[(6,6-dimethylazepin-2-yl)methylidene]hydroxylamine

C9H12N2O — CID 142204629

IUPAC(NE)-N-[(6,6-dimethylazepin-2-yl)methylidene]hydroxylamine
SMILESCC1(C)C=CC=C(/C=N/O)N=C1
InChIInChI=1S/C9H12N2O/c1-9(2)5-3-4-8(6-11-12)10-7-9/h3-7,12H,1-2H3/b11-6+
InChIKeyPCKWNXHHAYZUJO-IZZDOVSWSA-N
MW164.21 g/mol
LogP2.00
Rot. Bonds1

About (NE)-N-[(6,6-dimethylazepin-2-yl)methylidene]hydroxylamine

(NE)-N-[(6,6-dimethylazepin-2-yl)methylidene]hydroxylamine (PubChem CID 142204629) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is (NE)-N-[(6,6-dimethylazepin-2-yl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(6,6-dimethylazepin-2-yl)methylidene]hydroxylamine
PubChem CID142204629
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name(NE)-N-[(6,6-dimethylazepin-2-yl)methylidene]hydroxylamine
SMILESCC1(C)C=CC=C(/C=N/O)N=C1
InChIInChI=1S/C9H12N2O/c1-9(2)5-3-4-8(6-11-12)10-7-9/h3-7,12H,1-2H3/b11-6+
InChIKeyPCKWNXHHAYZUJO-IZZDOVSWSA-N
XLogP2.00
TPSA44.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (NE)-N-[(6,6-dimethylazepin-2-yl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(6,6-dimethylazepin-2-yl)methylidene]hydroxylamine (CID 142204629) is (NE)-N-[(6,6-dimethylazepin-2-yl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(6,6-dimethylazepin-2-yl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(6,6-dimethylazepin-2-yl)methylidene]hydroxylamine is CC1(C)C=CC=C(/C=N/O)N=C1.
What is the InChIKey of (NE)-N-[(6,6-dimethylazepin-2-yl)methylidene]hydroxylamine?
The InChIKey is PCKWNXHHAYZUJO-IZZDOVSWSA-N. The full InChI is InChI=1S/C9H12N2O/c1-9(2)5-3-4-8(6-11-12)10-7-9/h3-7,12H,1-2H3/b11-6+.
What are the key properties of (NE)-N-[(6,6-dimethylazepin-2-yl)methylidene]hydroxylamine?
(NE)-N-[(6,6-dimethylazepin-2-yl)methylidene]hydroxylamine has a molecular weight of 164.21 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(6,6-dimethylazepin-2-yl)methylidene]hydroxylamine is sourced from PubChem (CID 142204629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).