(NE)-N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]hydroxylamine

C20H30N2O2 — CID 139077211

IUPAC(NE)-N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]hydroxylamine
SMILESC=C(C)[C@@H]1CC=C(/C=N/O)CC1.C=C(C)[C@@H]1CC=C(/C=N/O)CC1
InChIInChI=1S/2C10H15NO/c2*1-8(2)10-5-3-9(4-6-10)7-11-12/h2*3,7,10,12H,1,4-6H2,2H3/b2*11-7+/t2*10-/m11/s1
InChIKeyFAHHCFWSSPGVMY-NDRJZHIPSA-N
MW330.47 g/mol
LogP5.50
Rot. Bonds4

About (NE)-N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]hydroxylamine

(NE)-N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]hydroxylamine (PubChem CID 139077211) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is (NE)-N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]hydroxylamine
PubChem CID139077211
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name(NE)-N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]hydroxylamine
SMILESC=C(C)[C@@H]1CC=C(/C=N/O)CC1.C=C(C)[C@@H]1CC=C(/C=N/O)CC1
InChIInChI=1S/2C10H15NO/c2*1-8(2)10-5-3-9(4-6-10)7-11-12/h2*3,7,10,12H,1,4-6H2,2H3/b2*11-7+/t2*10-/m11/s1
InChIKeyFAHHCFWSSPGVMY-NDRJZHIPSA-N
XLogP5.50
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]hydroxylamine (CID 139077211) is (NE)-N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]hydroxylamine is C=C(C)[C@@H]1CC=C(/C=N/O)CC1.C=C(C)[C@@H]1CC=C(/C=N/O)CC1.
What is the InChIKey of (NE)-N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]hydroxylamine?
The InChIKey is FAHHCFWSSPGVMY-NDRJZHIPSA-N. The full InChI is InChI=1S/2C10H15NO/c2*1-8(2)10-5-3-9(4-6-10)7-11-12/h2*3,7,10,12H,1,4-6H2,2H3/b2*11-7+/t2*10-/m11/s1.
What are the key properties of (NE)-N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]hydroxylamine?
(NE)-N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]hydroxylamine has a molecular weight of 330.47 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]hydroxylamine is sourced from PubChem (CID 139077211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).