acetonitrile;(1R,2S,5E)-cyclooct-5-ene-1,2-diamine;(2,5-dioxopyrrolidin-1-yl) (2-methylphenyl) carbonate;(2-methylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate

C38H52N6O7 — CID 158149597

IUPACacetonitrile;(1R,2S,5E)-cyclooct-5-ene-1,2-diamine;(2,5-dioxopyrrolidin-1-yl) (2-methylphenyl) carbonate;(2-methylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate
SMILESCC#N.Cc1ccccc1OC(=O)N[C@@H]1CC/C=C\CC[C@@H]1N.Cc1ccccc1OC(=O)ON1C(=O)CCC1=O.N[C@@H]1CC/C=C\CC[C@@H]1N
InChIInChI=1S/C16H22N2O2.C12H11NO5.C8H16N2.C2H3N/c1-12-8-6-7-11-15(12)20-16(19)18-14-10-5-3-2-4-9-13(14)17;1-8-4-2-3-5-9(8)17-12(16)18-13-10(14)6-7-11(13)15;9-7-5-3-1-2-4-6-8(7)10;1-2-3/h2-3,6-8,11,13-14H,4-5,9-10,17H2,1H3,(H,18,19);2-5H,6-7H2,1H3;1-2,7-8H,3-6,9-10H2;1H3/b3-2-;;2-1-;/t13-,14+;;7-,8+;/m0.../s1
InChIKeyFUYAVDNMRMOABN-RUFVEQEGSA-N
MW704.87 g/mol
LogP5.79
Rot. Bonds4

About acetonitrile;(1R,2S,5E)-cyclooct-5-ene-1,2-diamine;(2,5-dioxopyrrolidin-1-yl) (2-methylphenyl) carbonate;(2-methylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate

acetonitrile;(1R,2S,5E)-cyclooct-5-ene-1,2-diamine;(2,5-dioxopyrrolidin-1-yl) (2-methylphenyl) carbonate;(2-methylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate (PubChem CID 158149597) has the molecular formula C38H52N6O7 and a molecular weight of 704.87 g/mol. Its IUPAC name is acetonitrile;(1R,2S,5E)-cyclooct-5-ene-1,2-diamine;(2,5-dioxopyrrolidin-1-yl) (2-methylphenyl) carbonate;(2-methylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate.

Molecular Properties

Compound Nameacetonitrile;(1R,2S,5E)-cyclooct-5-ene-1,2-diamine;(2,5-dioxopyrrolidin-1-yl) (2-methylphenyl) carbonate;(2-methylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate
PubChem CID158149597
Molecular FormulaC38H52N6O7
Molecular Weight704.87 g/mol
Exact Mass704.39
IUPAC Nameacetonitrile;(1R,2S,5E)-cyclooct-5-ene-1,2-diamine;(2,5-dioxopyrrolidin-1-yl) (2-methylphenyl) carbonate;(2-methylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate
SMILESCC#N.Cc1ccccc1OC(=O)N[C@@H]1CC/C=C\CC[C@@H]1N.Cc1ccccc1OC(=O)ON1C(=O)CCC1=O.N[C@@H]1CC/C=C\CC[C@@H]1N
InChIInChI=1S/C16H22N2O2.C12H11NO5.C8H16N2.C2H3N/c1-12-8-6-7-11-15(12)20-16(19)18-14-10-5-3-2-4-9-13(14)17;1-8-4-2-3-5-9(8)17-12(16)18-13-10(14)6-7-11(13)15;9-7-5-3-1-2-4-6-8(7)10;1-2-3/h2-3,6-8,11,13-14H,4-5,9-10,17H2,1H3,(H,18,19);2-5H,6-7H2,1H3;1-2,7-8H,3-6,9-10H2;1H3/b3-2-;;2-1-;/t13-,14+;;7-,8+;/m0.../s1
InChIKeyFUYAVDNMRMOABN-RUFVEQEGSA-N
XLogP5.79
TPSA213.09 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.87
LogP ≤ 55.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze acetonitrile;(1R,2S,5E)-cyclooct-5-ene-1,2-diamine;(2,5-dioxopyrrolidin-1-yl) (2-methylphenyl) carbonate;(2-methylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;(1R,2S,5E)-cyclooct-5-ene-1,2-diamine;(2,5-dioxopyrrolidin-1-yl) (2-methylphenyl) carbonate;(2-methylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate?
The IUPAC name of acetonitrile;(1R,2S,5E)-cyclooct-5-ene-1,2-diamine;(2,5-dioxopyrrolidin-1-yl) (2-methylphenyl) carbonate;(2-methylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate (CID 158149597) is acetonitrile;(1R,2S,5E)-cyclooct-5-ene-1,2-diamine;(2,5-dioxopyrrolidin-1-yl) (2-methylphenyl) carbonate;(2-methylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate.
What is the SMILES notation for acetonitrile;(1R,2S,5E)-cyclooct-5-ene-1,2-diamine;(2,5-dioxopyrrolidin-1-yl) (2-methylphenyl) carbonate;(2-methylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate?
The canonical SMILES for acetonitrile;(1R,2S,5E)-cyclooct-5-ene-1,2-diamine;(2,5-dioxopyrrolidin-1-yl) (2-methylphenyl) carbonate;(2-methylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate is CC#N.Cc1ccccc1OC(=O)N[C@@H]1CC/C=C\CC[C@@H]1N.Cc1ccccc1OC(=O)ON1C(=O)CCC1=O.N[C@@H]1CC/C=C\CC[C@@H]1N.
What is the InChIKey of acetonitrile;(1R,2S,5E)-cyclooct-5-ene-1,2-diamine;(2,5-dioxopyrrolidin-1-yl) (2-methylphenyl) carbonate;(2-methylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate?
The InChIKey is FUYAVDNMRMOABN-RUFVEQEGSA-N. The full InChI is InChI=1S/C16H22N2O2.C12H11NO5.C8H16N2.C2H3N/c1-12-8-6-7-11-15(12)20-16(19)18-14-10-5-3-2-4-9-13(14)17;1-8-4-2-3-5-9(8)17-12(16)18-13-10(14)6-7-11(13)15;9-7-5-3-1-2-4-6-8(7)10;1-2-3/h2-3,6-8,11,13-14H,4-5,9-10,17H2,1H3,(H,18,19);2-5H,6-7H2,1H3;1-2,7-8H,3-6,9-10H2;1H3/b3-2-;;2-1-;/t13-,14+;;7-,8+;/m0.../s1.
What are the key properties of acetonitrile;(1R,2S,5E)-cyclooct-5-ene-1,2-diamine;(2,5-dioxopyrrolidin-1-yl) (2-methylphenyl) carbonate;(2-methylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate?
acetonitrile;(1R,2S,5E)-cyclooct-5-ene-1,2-diamine;(2,5-dioxopyrrolidin-1-yl) (2-methylphenyl) carbonate;(2-methylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate has a molecular weight of 704.87 g/mol, XLogP of 5.79, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;(1R,2S,5E)-cyclooct-5-ene-1,2-diamine;(2,5-dioxopyrrolidin-1-yl) (2-methylphenyl) carbonate;(2-methylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate is sourced from PubChem (CID 158149597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).