(NE)-N-(2-prop-2-enyliminohexan-3-ylidene)hydroxylamine

C9H16N2O — CID 137297930

IUPAC(NE)-N-(2-prop-2-enyliminohexan-3-ylidene)hydroxylamine
SMILESC=CC/N=C(C)/C(CCC)=N/O
InChIInChI=1S/C9H16N2O/c1-4-6-9(11-12)8(3)10-7-5-2/h5,12H,2,4,6-7H2,1,3H3/b10-8+,11-9+
InChIKeyWJCAROHDKJVABM-GFULKKFKSA-N
MW168.24 g/mol
LogP2.26
Rot. Bonds5

About (NE)-N-(2-prop-2-enyliminohexan-3-ylidene)hydroxylamine

(NE)-N-(2-prop-2-enyliminohexan-3-ylidene)hydroxylamine (PubChem CID 137297930) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is (NE)-N-(2-prop-2-enyliminohexan-3-ylidene)hydroxylamine.

Molecular Properties

Compound Name(NE)-N-(2-prop-2-enyliminohexan-3-ylidene)hydroxylamine
PubChem CID137297930
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name(NE)-N-(2-prop-2-enyliminohexan-3-ylidene)hydroxylamine
SMILESC=CC/N=C(C)/C(CCC)=N/O
InChIInChI=1S/C9H16N2O/c1-4-6-9(11-12)8(3)10-7-5-2/h5,12H,2,4,6-7H2,1,3H3/b10-8+,11-9+
InChIKeyWJCAROHDKJVABM-GFULKKFKSA-N
XLogP2.26
TPSA44.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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-(2-prop-2-enyliminohexan-3-ylidene)hydroxylamine?
The IUPAC name of (NE)-N-(2-prop-2-enyliminohexan-3-ylidene)hydroxylamine (CID 137297930) is (NE)-N-(2-prop-2-enyliminohexan-3-ylidene)hydroxylamine.
What is the SMILES notation for (NE)-N-(2-prop-2-enyliminohexan-3-ylidene)hydroxylamine?
The canonical SMILES for (NE)-N-(2-prop-2-enyliminohexan-3-ylidene)hydroxylamine is C=CC/N=C(C)/C(CCC)=N/O.
What is the InChIKey of (NE)-N-(2-prop-2-enyliminohexan-3-ylidene)hydroxylamine?
The InChIKey is WJCAROHDKJVABM-GFULKKFKSA-N. The full InChI is InChI=1S/C9H16N2O/c1-4-6-9(11-12)8(3)10-7-5-2/h5,12H,2,4,6-7H2,1,3H3/b10-8+,11-9+.
What are the key properties of (NE)-N-(2-prop-2-enyliminohexan-3-ylidene)hydroxylamine?
(NE)-N-(2-prop-2-enyliminohexan-3-ylidene)hydroxylamine has a molecular weight of 168.24 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(2-prop-2-enyliminohexan-3-ylidene)hydroxylamine is sourced from PubChem (CID 137297930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).