2-(4-nitrophenyl)acetyl chloride;(4-nitrophenyl) undecyl carbonate;undecan-1-ol

C37H57ClN2O9 — CID 158310905

IUPAC2-(4-nitrophenyl)acetyl chloride;(4-nitrophenyl) undecyl carbonate;undecan-1-ol
SMILESCCCCCCCCCCCO.CCCCCCCCCCCOC(=O)Oc1ccc([N+](=O)[O-])cc1.O=C(Cl)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H27NO5.C11H24O.C8H6ClNO3/c1-2-3-4-5-6-7-8-9-10-15-23-18(20)24-17-13-11-16(12-14-17)19(21)22;1-2-3-4-5-6-7-8-9-10-11-12;9-8(11)5-6-1-3-7(4-2-6)10(12)13/h11-14H,2-10,15H2,1H3;12H,2-11H2,1H3;1-4H,5H2
InChIKeyGNQYRZUJPHWOKQ-UHFFFAOYSA-N
MW709.32 g/mol
LogP11.05
Rot. Bonds24

About 2-(4-nitrophenyl)acetyl chloride;(4-nitrophenyl) undecyl carbonate;undecan-1-ol

2-(4-nitrophenyl)acetyl chloride;(4-nitrophenyl) undecyl carbonate;undecan-1-ol (PubChem CID 158310905) has the molecular formula C37H57ClN2O9 and a molecular weight of 709.32 g/mol. Its IUPAC name is 2-(4-nitrophenyl)acetyl chloride;(4-nitrophenyl) undecyl carbonate;undecan-1-ol.

Molecular Properties

Compound Name2-(4-nitrophenyl)acetyl chloride;(4-nitrophenyl) undecyl carbonate;undecan-1-ol
PubChem CID158310905
Molecular FormulaC37H57ClN2O9
Molecular Weight709.32 g/mol
Exact Mass708.38
IUPAC Name2-(4-nitrophenyl)acetyl chloride;(4-nitrophenyl) undecyl carbonate;undecan-1-ol
SMILESCCCCCCCCCCCO.CCCCCCCCCCCOC(=O)Oc1ccc([N+](=O)[O-])cc1.O=C(Cl)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H27NO5.C11H24O.C8H6ClNO3/c1-2-3-4-5-6-7-8-9-10-15-23-18(20)24-17-13-11-16(12-14-17)19(21)22;1-2-3-4-5-6-7-8-9-10-11-12;9-8(11)5-6-1-3-7(4-2-6)10(12)13/h11-14H,2-10,15H2,1H3;12H,2-11H2,1H3;1-4H,5H2
InChIKeyGNQYRZUJPHWOKQ-UHFFFAOYSA-N
XLogP11.05
TPSA159.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.32
LogP ≤ 511.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)acetyl chloride;(4-nitrophenyl) undecyl carbonate;undecan-1-ol?
The IUPAC name of 2-(4-nitrophenyl)acetyl chloride;(4-nitrophenyl) undecyl carbonate;undecan-1-ol (CID 158310905) is 2-(4-nitrophenyl)acetyl chloride;(4-nitrophenyl) undecyl carbonate;undecan-1-ol.
What is the SMILES notation for 2-(4-nitrophenyl)acetyl chloride;(4-nitrophenyl) undecyl carbonate;undecan-1-ol?
The canonical SMILES for 2-(4-nitrophenyl)acetyl chloride;(4-nitrophenyl) undecyl carbonate;undecan-1-ol is CCCCCCCCCCCO.CCCCCCCCCCCOC(=O)Oc1ccc([N+](=O)[O-])cc1.O=C(Cl)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)acetyl chloride;(4-nitrophenyl) undecyl carbonate;undecan-1-ol?
The InChIKey is GNQYRZUJPHWOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5.C11H24O.C8H6ClNO3/c1-2-3-4-5-6-7-8-9-10-15-23-18(20)24-17-13-11-16(12-14-17)19(21)22;1-2-3-4-5-6-7-8-9-10-11-12;9-8(11)5-6-1-3-7(4-2-6)10(12)13/h11-14H,2-10,15H2,1H3;12H,2-11H2,1H3;1-4H,5H2.
What are the key properties of 2-(4-nitrophenyl)acetyl chloride;(4-nitrophenyl) undecyl carbonate;undecan-1-ol?
2-(4-nitrophenyl)acetyl chloride;(4-nitrophenyl) undecyl carbonate;undecan-1-ol has a molecular weight of 709.32 g/mol, XLogP of 11.05, 24 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)acetyl chloride;(4-nitrophenyl) undecyl carbonate;undecan-1-ol is sourced from PubChem (CID 158310905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).