(NE)-N-(1-isocyanatopropan-2-ylidene)hydroxylamine

C4H6N2O2 — CID 141465847

IUPAC(NE)-N-(1-isocyanatopropan-2-ylidene)hydroxylamine
SMILESC/C(CN=C=O)=N\O
InChIInChI=1S/C4H6N2O2/c1-4(6-8)2-5-3-7/h8H,2H2,1H3/b6-4+
InChIKeyXNMDCHFPSJWOHP-GQCTYLIASA-N
MW114.10 g/mol
LogP0.17
Rot. Bonds2

About (NE)-N-(1-isocyanatopropan-2-ylidene)hydroxylamine

(NE)-N-(1-isocyanatopropan-2-ylidene)hydroxylamine (PubChem CID 141465847) has the molecular formula C4H6N2O2 and a molecular weight of 114.10 g/mol. Its IUPAC name is (NE)-N-(1-isocyanatopropan-2-ylidene)hydroxylamine.

Molecular Properties

Compound Name(NE)-N-(1-isocyanatopropan-2-ylidene)hydroxylamine
PubChem CID141465847
Molecular FormulaC4H6N2O2
Molecular Weight114.10 g/mol
Exact Mass114.04
IUPAC Name(NE)-N-(1-isocyanatopropan-2-ylidene)hydroxylamine
SMILESC/C(CN=C=O)=N\O
InChIInChI=1S/C4H6N2O2/c1-4(6-8)2-5-3-7/h8H,2H2,1H3/b6-4+
InChIKeyXNMDCHFPSJWOHP-GQCTYLIASA-N
XLogP0.17
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', '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-(1-isocyanatopropan-2-ylidene)hydroxylamine?
The IUPAC name of (NE)-N-(1-isocyanatopropan-2-ylidene)hydroxylamine (CID 141465847) is (NE)-N-(1-isocyanatopropan-2-ylidene)hydroxylamine.
What is the SMILES notation for (NE)-N-(1-isocyanatopropan-2-ylidene)hydroxylamine?
The canonical SMILES for (NE)-N-(1-isocyanatopropan-2-ylidene)hydroxylamine is C/C(CN=C=O)=N\O.
What is the InChIKey of (NE)-N-(1-isocyanatopropan-2-ylidene)hydroxylamine?
The InChIKey is XNMDCHFPSJWOHP-GQCTYLIASA-N. The full InChI is InChI=1S/C4H6N2O2/c1-4(6-8)2-5-3-7/h8H,2H2,1H3/b6-4+.
What are the key properties of (NE)-N-(1-isocyanatopropan-2-ylidene)hydroxylamine?
(NE)-N-(1-isocyanatopropan-2-ylidene)hydroxylamine has a molecular weight of 114.10 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(1-isocyanatopropan-2-ylidene)hydroxylamine is sourced from PubChem (CID 141465847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).