(4-nitrophenyl) pent-4-enyl carbonate

C12H13NO5 — CID 67441110

IUPAC(4-nitrophenyl) pent-4-enyl carbonate
SMILESC=CCCCOC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13NO5/c1-2-3-4-9-17-12(14)18-11-7-5-10(6-8-11)13(15)16/h2,5-8H,1,3-4,9H2
InChIKeyHYWWBSFSTBJAGK-UHFFFAOYSA-N
MW251.24 g/mol
LogP3.08
Rot. Bonds6

About (4-nitrophenyl) pent-4-enyl carbonate

(4-nitrophenyl) pent-4-enyl carbonate (PubChem CID 67441110) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is (4-nitrophenyl) pent-4-enyl carbonate.

Molecular Properties

Compound Name(4-nitrophenyl) pent-4-enyl carbonate
PubChem CID67441110
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name(4-nitrophenyl) pent-4-enyl carbonate
SMILESC=CCCCOC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13NO5/c1-2-3-4-9-17-12(14)18-11-7-5-10(6-8-11)13(15)16/h2,5-8H,1,3-4,9H2
InChIKeyHYWWBSFSTBJAGK-UHFFFAOYSA-N
XLogP3.08
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

3-chloropropyl (4-nitrophenyl) carbonate
CID 135299178
decyl (4-nitrophenyl) carbonate
CID 139808256
(4-nitrophenyl) 5,5,5-trifluoropentyl carbonate
CID 138719950
2-[3-(4-nitrophenoxy)carbonyloxypropoxy]acetic acid
CID 174240144
9-hydroperoxyperoxynonyl (4-nitrophenyl) carbonate
CID 87060473
2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate
CID 123633058
pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 11186821
(4-nitrophenyl) 3-[(2,2,2-trifluoroacetyl)amino]propyl carbonate
CID 20535059
dec-9-enyl phenyl carbonate
CID 90888843
2-(diethylamino)ethyl (4-nitrophenyl) carbonate
CID 23330309
benzyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 146628720
2-[2-(4-nitrophenoxy)carbonyloxyethyldisulfanyl]ethyl acetate
CID 162471617

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) pent-4-enyl carbonate?
The IUPAC name of (4-nitrophenyl) pent-4-enyl carbonate (CID 67441110) is (4-nitrophenyl) pent-4-enyl carbonate.
What is the SMILES notation for (4-nitrophenyl) pent-4-enyl carbonate?
The canonical SMILES for (4-nitrophenyl) pent-4-enyl carbonate is C=CCCCOC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) pent-4-enyl carbonate?
The InChIKey is HYWWBSFSTBJAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-2-3-4-9-17-12(14)18-11-7-5-10(6-8-11)13(15)16/h2,5-8H,1,3-4,9H2.
What are the key properties of (4-nitrophenyl) pent-4-enyl carbonate?
(4-nitrophenyl) pent-4-enyl carbonate has a molecular weight of 251.24 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) pent-4-enyl carbonate is sourced from PubChem (CID 67441110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).