(NZ)-N-[(3aR,5R,6aR)-5-ethenyl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]hydroxylamine

C9H13NO4 — CID 101211718

IUPAC(NZ)-N-[(3aR,5R,6aR)-5-ethenyl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]hydroxylamine
SMILESC=C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2/C1=N\O
InChIInChI=1S/C9H13NO4/c1-4-5-6(10-11)7-8(12-5)14-9(2,3)13-7/h4-5,7-8,11H,1H2,2-3H3/b10-6-/t5-,7-,8-/m1/s1
InChIKeyLMXPNNKPCAIQRN-PSCKSQFNSA-N
MW199.21 g/mol
LogP0.88
Rot. Bonds1

About (NZ)-N-[(3aR,5R,6aR)-5-ethenyl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]hydroxylamine

(NZ)-N-[(3aR,5R,6aR)-5-ethenyl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]hydroxylamine (PubChem CID 101211718) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is (NZ)-N-[(3aR,5R,6aR)-5-ethenyl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[(3aR,5R,6aR)-5-ethenyl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]hydroxylamine
PubChem CID101211718
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name(NZ)-N-[(3aR,5R,6aR)-5-ethenyl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]hydroxylamine
SMILESC=C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2/C1=N\O
InChIInChI=1S/C9H13NO4/c1-4-5-6(10-11)7-8(12-5)14-9(2,3)13-7/h4-5,7-8,11H,1H2,2-3H3/b10-6-/t5-,7-,8-/m1/s1
InChIKeyLMXPNNKPCAIQRN-PSCKSQFNSA-N
XLogP0.88
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

(3aR,5R,6Z,6aR)-5-ethenyl-2,2-dimethyl-6-(2-prop-2-enoxyethylidene)-3a,6a-dihydrofuro[2,3-d][1,3]dioxole
CID 53475479
2-[(3aR,5R,6Z,6aR)-2,2-dimethyl-6-(2-prop-2-enoxyethylidene)-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol
CID 53475561
(NZ)-N-(4-methoxy-2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ylidene)hydroxylamine
CID 5465581
(3aR,5S,6aS)-2,2,5-trimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one
CID 70005143
(1S)-1-[(3aR,5S,6aR)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 11298882
[(E)-[(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]amino]thiourea
CID 10958503
(3aR,6S,6aR)-2,2-dimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 135242553
6-ethenyl-2,2-dimethyl-5-(1-phenylmethoxybut-3-enyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
CID 123301187
(3aS,6S,6aS)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 10954196
(3aS,5R,6aS)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one
CID 70151983
(6R,9R)-4,4,11,11-tetramethyl-8-methylidene-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 134830663
(3aR,5S,6aS)-2,2-dimethyl-5-(phosphorosomethyl)-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one
CID 153301021

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[(3aR,5R,6aR)-5-ethenyl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[(3aR,5R,6aR)-5-ethenyl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]hydroxylamine (CID 101211718) is (NZ)-N-[(3aR,5R,6aR)-5-ethenyl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[(3aR,5R,6aR)-5-ethenyl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[(3aR,5R,6aR)-5-ethenyl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]hydroxylamine is C=C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2/C1=N\O.
What is the InChIKey of (NZ)-N-[(3aR,5R,6aR)-5-ethenyl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]hydroxylamine?
The InChIKey is LMXPNNKPCAIQRN-PSCKSQFNSA-N. The full InChI is InChI=1S/C9H13NO4/c1-4-5-6(10-11)7-8(12-5)14-9(2,3)13-7/h4-5,7-8,11H,1H2,2-3H3/b10-6-/t5-,7-,8-/m1/s1.
What are the key properties of (NZ)-N-[(3aR,5R,6aR)-5-ethenyl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]hydroxylamine?
(NZ)-N-[(3aR,5R,6aR)-5-ethenyl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]hydroxylamine has a molecular weight of 199.21 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[(3aR,5R,6aR)-5-ethenyl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]hydroxylamine is sourced from PubChem (CID 101211718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).