(NE)-N-[(1S,3R,4S)-3-(2-methyl-2-phenylhydrazinyl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine

C14H19N3O — CID 125027489

IUPAC(NE)-N-[(1S,3R,4S)-3-(2-methyl-2-phenylhydrazinyl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
SMILESCN(N[C@H]1/C(=N/O)[C@H]2CC[C@H]1C2)c1ccccc1
InChIInChI=1S/C14H19N3O/c1-17(12-5-3-2-4-6-12)15-13-10-7-8-11(9-10)14(13)16-18/h2-6,10-11,13,15,18H,7-9H2,1H3/b16-14+/t10-,11-,13+/m0/s1
InChIKeyIVOVNBLLTFKAJN-ARXWXMHWSA-N
MW245.33 g/mol
LogP2.26
Rot. Bonds3

About (NE)-N-[(1S,3R,4S)-3-(2-methyl-2-phenylhydrazinyl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine

(NE)-N-[(1S,3R,4S)-3-(2-methyl-2-phenylhydrazinyl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine (PubChem CID 125027489) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is (NE)-N-[(1S,3R,4S)-3-(2-methyl-2-phenylhydrazinyl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(1S,3R,4S)-3-(2-methyl-2-phenylhydrazinyl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
PubChem CID125027489
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name(NE)-N-[(1S,3R,4S)-3-(2-methyl-2-phenylhydrazinyl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
SMILESCN(N[C@H]1/C(=N/O)[C@H]2CC[C@H]1C2)c1ccccc1
InChIInChI=1S/C14H19N3O/c1-17(12-5-3-2-4-6-12)15-13-10-7-8-11(9-10)14(13)16-18/h2-6,10-11,13,15,18H,7-9H2,1H3/b16-14+/t10-,11-,13+/m0/s1
InChIKeyIVOVNBLLTFKAJN-ARXWXMHWSA-N
XLogP2.26
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.26
H-Bond Donors ≤ 52
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 (NE)-N-[(1S,3R,4S)-3-(2-methyl-2-phenylhydrazinyl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(1S,3R,4S)-3-(2-methyl-2-phenylhydrazinyl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine (CID 125027489) is (NE)-N-[(1S,3R,4S)-3-(2-methyl-2-phenylhydrazinyl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(1S,3R,4S)-3-(2-methyl-2-phenylhydrazinyl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(1S,3R,4S)-3-(2-methyl-2-phenylhydrazinyl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine is CN(N[C@H]1/C(=N/O)[C@H]2CC[C@H]1C2)c1ccccc1.
What is the InChIKey of (NE)-N-[(1S,3R,4S)-3-(2-methyl-2-phenylhydrazinyl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
The InChIKey is IVOVNBLLTFKAJN-ARXWXMHWSA-N. The full InChI is InChI=1S/C14H19N3O/c1-17(12-5-3-2-4-6-12)15-13-10-7-8-11(9-10)14(13)16-18/h2-6,10-11,13,15,18H,7-9H2,1H3/b16-14+/t10-,11-,13+/m0/s1.
What are the key properties of (NE)-N-[(1S,3R,4S)-3-(2-methyl-2-phenylhydrazinyl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
(NE)-N-[(1S,3R,4S)-3-(2-methyl-2-phenylhydrazinyl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine has a molecular weight of 245.33 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(1S,3R,4S)-3-(2-methyl-2-phenylhydrazinyl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine is sourced from PubChem (CID 125027489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).