(2-methyl-2-nonyl-1,3-dioxolan-4-yl)methyl (4-nitrophenyl) carbonate

C21H31NO7 — CID 155794483

IUPAC(2-methyl-2-nonyl-1,3-dioxolan-4-yl)methyl (4-nitrophenyl) carbonate
SMILESCCCCCCCCCC1(C)OCC(COC(=O)Oc2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C21H31NO7/c1-3-4-5-6-7-8-9-14-21(2)27-16-19(29-21)15-26-20(23)28-18-12-10-17(11-13-18)22(24)25/h10-13,19H,3-9,14-16H2,1-2H3
InChIKeyXONXKTOQNSBWNZ-UHFFFAOYSA-N
MW409.48 g/mol
LogP5.38
Rot. Bonds12

About (2-methyl-2-nonyl-1,3-dioxolan-4-yl)methyl (4-nitrophenyl) carbonate

(2-methyl-2-nonyl-1,3-dioxolan-4-yl)methyl (4-nitrophenyl) carbonate (PubChem CID 155794483) has the molecular formula C21H31NO7 and a molecular weight of 409.48 g/mol. Its IUPAC name is (2-methyl-2-nonyl-1,3-dioxolan-4-yl)methyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name(2-methyl-2-nonyl-1,3-dioxolan-4-yl)methyl (4-nitrophenyl) carbonate
PubChem CID155794483
Molecular FormulaC21H31NO7
Molecular Weight409.48 g/mol
Exact Mass409.21
IUPAC Name(2-methyl-2-nonyl-1,3-dioxolan-4-yl)methyl (4-nitrophenyl) carbonate
SMILESCCCCCCCCCC1(C)OCC(COC(=O)Oc2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C21H31NO7/c1-3-4-5-6-7-8-9-14-21(2)27-16-19(29-21)15-26-20(23)28-18-12-10-17(11-13-18)22(24)25/h10-13,19H,3-9,14-16H2,1-2H3
InChIKeyXONXKTOQNSBWNZ-UHFFFAOYSA-N
XLogP5.38
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.48
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl) (2-undecyl-1,3-dioxolan-4-yl)methyl carbonate
CID 155794478
decyl (4-nitrophenyl) carbonate
CID 139808256
pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 11186821
bis[2-[(2,2-diheptyl-1,3-dioxolan-4-yl)methyl]-4-nitrophenyl] carbonate
CID 166059479
henicosan-11-yl (4-nitrophenyl) carbonate
CID 177314956
(4-nitrophenyl) tetratriacontan-17-yl carbonate
CID 58391317
(4-nitrophenyl) hexacosanoate
CID 10907416
(2-hexyl-2-methyl-1,3-dioxolan-4-yl)methanol
CID 21868
(2-methyl-2-tridecyl-1,3-dioxolan-4-yl)methanol
CID 58883730
2,3-dihexoxypropyl (4-nitrophenyl) carbonate
CID 155782361
(3-fluorocyclobutyl)methyl (4-nitrophenyl) carbonate
CID 162782408
9-bicyclo[6.1.0]non-4-ynylmethyl (4-nitrophenyl) carbonate;propane
CID 155748779

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-nonyl-1,3-dioxolan-4-yl)methyl (4-nitrophenyl) carbonate?
The IUPAC name of (2-methyl-2-nonyl-1,3-dioxolan-4-yl)methyl (4-nitrophenyl) carbonate (CID 155794483) is (2-methyl-2-nonyl-1,3-dioxolan-4-yl)methyl (4-nitrophenyl) carbonate.
What is the SMILES notation for (2-methyl-2-nonyl-1,3-dioxolan-4-yl)methyl (4-nitrophenyl) carbonate?
The canonical SMILES for (2-methyl-2-nonyl-1,3-dioxolan-4-yl)methyl (4-nitrophenyl) carbonate is CCCCCCCCCC1(C)OCC(COC(=O)Oc2ccc([N+](=O)[O-])cc2)O1.
What is the InChIKey of (2-methyl-2-nonyl-1,3-dioxolan-4-yl)methyl (4-nitrophenyl) carbonate?
The InChIKey is XONXKTOQNSBWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO7/c1-3-4-5-6-7-8-9-14-21(2)27-16-19(29-21)15-26-20(23)28-18-12-10-17(11-13-18)22(24)25/h10-13,19H,3-9,14-16H2,1-2H3.
What are the key properties of (2-methyl-2-nonyl-1,3-dioxolan-4-yl)methyl (4-nitrophenyl) carbonate?
(2-methyl-2-nonyl-1,3-dioxolan-4-yl)methyl (4-nitrophenyl) carbonate has a molecular weight of 409.48 g/mol, XLogP of 5.38, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-nonyl-1,3-dioxolan-4-yl)methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 155794483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).