(NE)-N-(3-methylbut-3-en-2-ylidene)hydroxylamine

C5H9NO — CID 12500817

IUPAC(NE)-N-(3-methylbut-3-en-2-ylidene)hydroxylamine
SMILESC=C(C)/C(C)=N/O
InChIInChI=1S/C5H9NO/c1-4(2)5(3)6-7/h7H,1H2,2-3H3/b6-5+
InChIKeyPTERMXAGTLNYIU-AATRIKPKSA-N
MW99.13 g/mol
LogP1.41
Rot. Bonds1

About (NE)-N-(3-methylbut-3-en-2-ylidene)hydroxylamine

(NE)-N-(3-methylbut-3-en-2-ylidene)hydroxylamine (PubChem CID 12500817) has the molecular formula C5H9NO and a molecular weight of 99.13 g/mol. Its IUPAC name is (NE)-N-(3-methylbut-3-en-2-ylidene)hydroxylamine.

Molecular Properties

Compound Name(NE)-N-(3-methylbut-3-en-2-ylidene)hydroxylamine
PubChem CID12500817
Molecular FormulaC5H9NO
Molecular Weight99.13 g/mol
Exact Mass99.07
IUPAC Name(NE)-N-(3-methylbut-3-en-2-ylidene)hydroxylamine
SMILESC=C(C)/C(C)=N/O
InChIInChI=1S/C5H9NO/c1-4(2)5(3)6-7/h7H,1H2,2-3H3/b6-5+
InChIKeyPTERMXAGTLNYIU-AATRIKPKSA-N
XLogP1.41
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.13
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3-methylbut-3-en-2-ylidene)hydroxylamine?
The IUPAC name of (NE)-N-(3-methylbut-3-en-2-ylidene)hydroxylamine (CID 12500817) is (NE)-N-(3-methylbut-3-en-2-ylidene)hydroxylamine.
What is the SMILES notation for (NE)-N-(3-methylbut-3-en-2-ylidene)hydroxylamine?
The canonical SMILES for (NE)-N-(3-methylbut-3-en-2-ylidene)hydroxylamine is C=C(C)/C(C)=N/O.
What is the InChIKey of (NE)-N-(3-methylbut-3-en-2-ylidene)hydroxylamine?
The InChIKey is PTERMXAGTLNYIU-AATRIKPKSA-N. The full InChI is InChI=1S/C5H9NO/c1-4(2)5(3)6-7/h7H,1H2,2-3H3/b6-5+.
What are the key properties of (NE)-N-(3-methylbut-3-en-2-ylidene)hydroxylamine?
(NE)-N-(3-methylbut-3-en-2-ylidene)hydroxylamine has a molecular weight of 99.13 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(3-methylbut-3-en-2-ylidene)hydroxylamine is sourced from PubChem (CID 12500817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).