(NE)-N-[3-[(E)-prop-1-enyl]iminobutan-2-ylidene]hydroxylamine

C7H12N2O — CID 137297934

IUPAC(NE)-N-[3-[(E)-prop-1-enyl]iminobutan-2-ylidene]hydroxylamine
SMILESC/C=C/N=C(C)/C(C)=N/O
InChIInChI=1S/C7H12N2O/c1-4-5-8-6(2)7(3)9-10/h4-5,10H,1-3H3/b5-4+,8-6+,9-7+
InChIKeyXQUZVFBKUOOEIU-WUJFNTSISA-N
MW140.19 g/mol
LogP1.83
Rot. Bonds2

About (NE)-N-[3-[(E)-prop-1-enyl]iminobutan-2-ylidene]hydroxylamine

(NE)-N-[3-[(E)-prop-1-enyl]iminobutan-2-ylidene]hydroxylamine (PubChem CID 137297934) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is (NE)-N-[3-[(E)-prop-1-enyl]iminobutan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[3-[(E)-prop-1-enyl]iminobutan-2-ylidene]hydroxylamine
PubChem CID137297934
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name(NE)-N-[3-[(E)-prop-1-enyl]iminobutan-2-ylidene]hydroxylamine
SMILESC/C=C/N=C(C)/C(C)=N/O
InChIInChI=1S/C7H12N2O/c1-4-5-8-6(2)7(3)9-10/h4-5,10H,1-3H3/b5-4+,8-6+,9-7+
InChIKeyXQUZVFBKUOOEIU-WUJFNTSISA-N
XLogP1.83
TPSA44.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 51.83
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': '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-[3-[(E)-prop-1-enyl]iminobutan-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[3-[(E)-prop-1-enyl]iminobutan-2-ylidene]hydroxylamine (CID 137297934) is (NE)-N-[3-[(E)-prop-1-enyl]iminobutan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[3-[(E)-prop-1-enyl]iminobutan-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[3-[(E)-prop-1-enyl]iminobutan-2-ylidene]hydroxylamine is C/C=C/N=C(C)/C(C)=N/O.
What is the InChIKey of (NE)-N-[3-[(E)-prop-1-enyl]iminobutan-2-ylidene]hydroxylamine?
The InChIKey is XQUZVFBKUOOEIU-WUJFNTSISA-N. The full InChI is InChI=1S/C7H12N2O/c1-4-5-8-6(2)7(3)9-10/h4-5,10H,1-3H3/b5-4+,8-6+,9-7+.
What are the key properties of (NE)-N-[3-[(E)-prop-1-enyl]iminobutan-2-ylidene]hydroxylamine?
(NE)-N-[3-[(E)-prop-1-enyl]iminobutan-2-ylidene]hydroxylamine has a molecular weight of 140.19 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[3-[(E)-prop-1-enyl]iminobutan-2-ylidene]hydroxylamine is sourced from PubChem (CID 137297934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).