9-bicyclo[6.1.0]non-4-ynylmethyl (4-nitrophenyl) carbonate;propane

C20H25NO5 — CID 155748779

IUPAC9-bicyclo[6.1.0]non-4-ynylmethyl (4-nitrophenyl) carbonate;propane
SMILESCCC.O=C(OCC1C2CCC#CCCC21)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17NO5.C3H8/c19-17(23-13-9-7-12(8-10-13)18(20)21)22-11-16-14-5-3-1-2-4-6-15(14)16;1-3-2/h7-10,14-16H,3-6,11H2;3H2,1-2H3
InChIKeyNTEKLCSQKOJNLZ-UHFFFAOYSA-N
MW359.42 g/mol
LogP4.97
Rot. Bonds4

About 9-bicyclo[6.1.0]non-4-ynylmethyl (4-nitrophenyl) carbonate;propane

9-bicyclo[6.1.0]non-4-ynylmethyl (4-nitrophenyl) carbonate;propane (PubChem CID 155748779) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is 9-bicyclo[6.1.0]non-4-ynylmethyl (4-nitrophenyl) carbonate;propane.

Molecular Properties

Compound Name9-bicyclo[6.1.0]non-4-ynylmethyl (4-nitrophenyl) carbonate;propane
PubChem CID155748779
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name9-bicyclo[6.1.0]non-4-ynylmethyl (4-nitrophenyl) carbonate;propane
SMILESCCC.O=C(OCC1C2CCC#CCCC21)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17NO5.C3H8/c19-17(23-13-9-7-12(8-10-13)18(20)21)22-11-16-14-5-3-1-2-4-6-15(14)16;1-3-2/h7-10,14-16H,3-6,11H2;3H2,1-2H3
InChIKeyNTEKLCSQKOJNLZ-UHFFFAOYSA-N
XLogP4.97
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl (4-nitrophenyl) carbonate
CID 154803626
5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]pentyl (4-nitrophenyl) carbonate
CID 177293538
(3-fluorocyclobutyl)methyl (4-nitrophenyl) carbonate
CID 162782408
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methanol;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-(2-aminoethoxy)butanoate;2-butoxyethanamine;hexadecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114-heptapentacontayne;(4-nitrophenyl) carbonochloridate
CID 167615083
(1-methylpiperidin-2-yl)methyl (4-nitrophenyl) carbonate;hydrochloride
CID 118057504
decyl (4-nitrophenyl) carbonate
CID 139808256
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
2-(diethylamino)ethyl (4-nitrophenyl) carbonate
CID 23330309
(3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate
CID 138719242
(4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate
CID 18475374
(2-methyl-2-nonyl-1,3-dioxolan-4-yl)methyl (4-nitrophenyl) carbonate
CID 155794483
(4-nitrophenyl) (2-undecyl-1,3-dioxolan-4-yl)methyl carbonate
CID 155794478

Frequently Asked Questions

What is the IUPAC name of 9-bicyclo[6.1.0]non-4-ynylmethyl (4-nitrophenyl) carbonate;propane?
The IUPAC name of 9-bicyclo[6.1.0]non-4-ynylmethyl (4-nitrophenyl) carbonate;propane (CID 155748779) is 9-bicyclo[6.1.0]non-4-ynylmethyl (4-nitrophenyl) carbonate;propane.
What is the SMILES notation for 9-bicyclo[6.1.0]non-4-ynylmethyl (4-nitrophenyl) carbonate;propane?
The canonical SMILES for 9-bicyclo[6.1.0]non-4-ynylmethyl (4-nitrophenyl) carbonate;propane is CCC.O=C(OCC1C2CCC#CCCC21)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 9-bicyclo[6.1.0]non-4-ynylmethyl (4-nitrophenyl) carbonate;propane?
The InChIKey is NTEKLCSQKOJNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5.C3H8/c19-17(23-13-9-7-12(8-10-13)18(20)21)22-11-16-14-5-3-1-2-4-6-15(14)16;1-3-2/h7-10,14-16H,3-6,11H2;3H2,1-2H3.
What are the key properties of 9-bicyclo[6.1.0]non-4-ynylmethyl (4-nitrophenyl) carbonate;propane?
9-bicyclo[6.1.0]non-4-ynylmethyl (4-nitrophenyl) carbonate;propane has a molecular weight of 359.42 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bicyclo[6.1.0]non-4-ynylmethyl (4-nitrophenyl) carbonate;propane is sourced from PubChem (CID 155748779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).