(1R,9S)-11-nitroso-5-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C14H17N3O2 — CID 102237472

IUPAC(1R,9S)-11-nitroso-5-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESC=CCc1ccc2n(c1=O)C[C@@H]1C[C@@H]2CN(N=O)C1
InChIInChI=1S/C14H17N3O2/c1-2-3-11-4-5-13-12-6-10(7-16(9-12)15-19)8-17(13)14(11)18/h2,4-5,10,12H,1,3,6-9H2/t10-,12-/m1/s1
InChIKeyZHAUXMNIOADCPF-ZYHUDNBSSA-N
MW259.31 g/mol
LogP1.68
Rot. Bonds3

About (1R,9S)-11-nitroso-5-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-nitroso-5-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 102237472) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is (1R,9S)-11-nitroso-5-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-nitroso-5-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID102237472
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name(1R,9S)-11-nitroso-5-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESC=CCc1ccc2n(c1=O)C[C@@H]1C[C@@H]2CN(N=O)C1
InChIInChI=1S/C14H17N3O2/c1-2-3-11-4-5-13-12-6-10(7-16(9-12)15-19)8-17(13)14(11)18/h2,4-5,10,12H,1,3,6-9H2/t10-,12-/m1/s1
InChIKeyZHAUXMNIOADCPF-ZYHUDNBSSA-N
XLogP1.68
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Related Compounds

5-(hydroxymethyl)-11-phosphanyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 21363476
(1R,9S)-11-[(2R)-2-hydroxy-3-(4-methyl-2-prop-2-enylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6353642
(1R,9S)-11-(furan-3-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172662502
11-phosphanyl-5-prop-1-en-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 21363480
(1R,9S)-5-[(dimethylamino)methyl]-11-(1,4-dioxaspiro[4.5]decan-8-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172673553
(1R,9S)-11-(furan-2-ylmethyl)-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172655298
(1R,9S)-11-(1,1-dioxothian-4-yl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172660322
(1R,9S)-5-[[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]-11-[(1-methylpyrazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176504967
4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoic acid
CID 3674354
ethyl (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 162954329
(1R,9S)-5-[(dimethylamino)methyl]-11-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172671927
(1R,9S)-11-acetyl-5-amino-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7673874

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-nitroso-5-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-nitroso-5-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 102237472) is (1R,9S)-11-nitroso-5-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-nitroso-5-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-nitroso-5-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is C=CCc1ccc2n(c1=O)C[C@@H]1C[C@@H]2CN(N=O)C1.
What is the InChIKey of (1R,9S)-11-nitroso-5-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is ZHAUXMNIOADCPF-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-2-3-11-4-5-13-12-6-10(7-16(9-12)15-19)8-17(13)14(11)18/h2,4-5,10,12H,1,3,6-9H2/t10-,12-/m1/s1.
What are the key properties of (1R,9S)-11-nitroso-5-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-nitroso-5-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 259.31 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-nitroso-5-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 102237472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).