3-chloropropyl (4-nitrophenyl) carbonate

C10H10ClNO5 — CID 135299178

IUPAC3-chloropropyl (4-nitrophenyl) carbonate
SMILESO=C(OCCCCl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H10ClNO5/c11-6-1-7-16-10(13)17-9-4-2-8(3-5-9)12(14)15/h2-5H,1,6-7H2
InChIKeyLWGQHQFZETXQJA-UHFFFAOYSA-N
MW259.64 g/mol
LogP2.74
Rot. Bonds5

About 3-chloropropyl (4-nitrophenyl) carbonate

3-chloropropyl (4-nitrophenyl) carbonate (PubChem CID 135299178) has the molecular formula C10H10ClNO5 and a molecular weight of 259.64 g/mol. Its IUPAC name is 3-chloropropyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name3-chloropropyl (4-nitrophenyl) carbonate
PubChem CID135299178
Molecular FormulaC10H10ClNO5
Molecular Weight259.64 g/mol
Exact Mass259.02
IUPAC Name3-chloropropyl (4-nitrophenyl) carbonate
SMILESO=C(OCCCCl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H10ClNO5/c11-6-1-7-16-10(13)17-9-4-2-8(3-5-9)12(14)15/h2-5H,1,6-7H2
InChIKeyLWGQHQFZETXQJA-UHFFFAOYSA-N
XLogP2.74
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.64
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

decyl (4-nitrophenyl) carbonate
CID 139808256
(4-nitrophenyl) pent-4-enyl carbonate
CID 67441110
(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
2-(diethylamino)ethyl (4-nitrophenyl) carbonate
CID 23330309
benzyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 146628720
2-[2-(4-nitrophenoxy)carbonyloxyethyldisulfanyl]ethyl acetate
CID 162471617
[4-[bis(2-chloroethyl)amino]phenyl] (4-nitrophenyl) carbonate
CID 10620922

Frequently Asked Questions

What is the IUPAC name of 3-chloropropyl (4-nitrophenyl) carbonate?
The IUPAC name of 3-chloropropyl (4-nitrophenyl) carbonate (CID 135299178) is 3-chloropropyl (4-nitrophenyl) carbonate.
What is the SMILES notation for 3-chloropropyl (4-nitrophenyl) carbonate?
The canonical SMILES for 3-chloropropyl (4-nitrophenyl) carbonate is O=C(OCCCCl)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-chloropropyl (4-nitrophenyl) carbonate?
The InChIKey is LWGQHQFZETXQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO5/c11-6-1-7-16-10(13)17-9-4-2-8(3-5-9)12(14)15/h2-5H,1,6-7H2.
What are the key properties of 3-chloropropyl (4-nitrophenyl) carbonate?
3-chloropropyl (4-nitrophenyl) carbonate has a molecular weight of 259.64 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 135299178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).