ethane;(NE)-N-pent-3-yn-2-ylidenehydroxylamine

C7H13NO — CID 143528042

IUPACethane;(NE)-N-pent-3-yn-2-ylidenehydroxylamine
SMILESCC.CC#C/C(C)=N/O
InChIInChI=1S/C5H7NO.C2H6/c1-3-4-5(2)6-7;1-2/h7H,1-2H3;1-2H3/b6-5+;
InChIKeyQPQOWLIMMAZVDV-IPZCTEOASA-N
MW127.19 g/mol
LogP1.89
Rot. Bonds

About ethane;(NE)-N-pent-3-yn-2-ylidenehydroxylamine

ethane;(NE)-N-pent-3-yn-2-ylidenehydroxylamine (PubChem CID 143528042) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is ethane;(NE)-N-pent-3-yn-2-ylidenehydroxylamine.

Molecular Properties

Compound Nameethane;(NE)-N-pent-3-yn-2-ylidenehydroxylamine
PubChem CID143528042
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Nameethane;(NE)-N-pent-3-yn-2-ylidenehydroxylamine
SMILESCC.CC#C/C(C)=N/O
InChIInChI=1S/C5H7NO.C2H6/c1-3-4-5(2)6-7;1-2/h7H,1-2H3;1-2H3/b6-5+;
InChIKeyQPQOWLIMMAZVDV-IPZCTEOASA-N
XLogP1.89
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.89
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(NE)-N-pent-3-yn-2-ylidenehydroxylamine?
The IUPAC name of ethane;(NE)-N-pent-3-yn-2-ylidenehydroxylamine (CID 143528042) is ethane;(NE)-N-pent-3-yn-2-ylidenehydroxylamine.
What is the SMILES notation for ethane;(NE)-N-pent-3-yn-2-ylidenehydroxylamine?
The canonical SMILES for ethane;(NE)-N-pent-3-yn-2-ylidenehydroxylamine is CC.CC#C/C(C)=N/O.
What is the InChIKey of ethane;(NE)-N-pent-3-yn-2-ylidenehydroxylamine?
The InChIKey is QPQOWLIMMAZVDV-IPZCTEOASA-N. The full InChI is InChI=1S/C5H7NO.C2H6/c1-3-4-5(2)6-7;1-2/h7H,1-2H3;1-2H3/b6-5+;.
What are the key properties of ethane;(NE)-N-pent-3-yn-2-ylidenehydroxylamine?
ethane;(NE)-N-pent-3-yn-2-ylidenehydroxylamine has a molecular weight of 127.19 g/mol, XLogP of 1.89, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(NE)-N-pent-3-yn-2-ylidenehydroxylamine is sourced from PubChem (CID 143528042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).