(3-chlorophenyl)methyl (4-nitrophenyl) carbonate

C14H10ClNO5 — CID 22075943

IUPAC(3-chlorophenyl)methyl (4-nitrophenyl) carbonate
SMILESO=C(OCc1cccc(Cl)c1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10ClNO5/c15-11-3-1-2-10(8-11)9-20-14(17)21-13-6-4-12(5-7-13)16(18)19/h1-8H,9H2
InChIKeyABWDVWJYKMYQPC-UHFFFAOYSA-N
MW307.69 g/mol
LogP3.96
Rot. Bonds4

About (3-chlorophenyl)methyl (4-nitrophenyl) carbonate

(3-chlorophenyl)methyl (4-nitrophenyl) carbonate (PubChem CID 22075943) has the molecular formula C14H10ClNO5 and a molecular weight of 307.69 g/mol. Its IUPAC name is (3-chlorophenyl)methyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl (4-nitrophenyl) carbonate
PubChem CID22075943
Molecular FormulaC14H10ClNO5
Molecular Weight307.69 g/mol
Exact Mass307.02
IUPAC Name(3-chlorophenyl)methyl (4-nitrophenyl) carbonate
SMILESO=C(OCc1cccc(Cl)c1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10ClNO5/c15-11-3-1-2-10(8-11)9-20-14(17)21-13-6-4-12(5-7-13)16(18)19/h1-8H,9H2
InChIKeyABWDVWJYKMYQPC-UHFFFAOYSA-N
XLogP3.96
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.69
LogP ≤ 53.96
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'}

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Related Compounds

[3-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamic acid
CID 138585746
bis[(3-chlorophenyl)methyl] carbonate
CID 44719399
[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] benzoate
CID 155140389
[4-(4-nitrophenoxy)phenyl]methyl 3-chlorobenzoate
CID 126185931
2-(3-aminopropanoylamino)-4-[(4-nitrophenoxy)carbonyloxymethyl]phenolate
CID 155721359
benzyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 146628720
[3-(4-nitrophenoxy)phenyl]methyl 2-(4-chlorophenyl)acetate
CID 126182645
(4-nitrophenyl) (3-chlorophenyl)sulfanylformate
CID 44557821
benzyl 2-methyl-3-(4-nitrophenoxy)carbonyloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]propanoate
CID 169049067
3-chloropropyl (4-nitrophenyl) carbonate
CID 135299178
1-[(3-chlorophenyl)methyl]-3-(4-nitrophenyl)urea
CID 78786561
1-(3-chlorophenyl)-3-(4-nitrophenyl)propan-2-amine
CID 65017477

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl (4-nitrophenyl) carbonate?
The IUPAC name of (3-chlorophenyl)methyl (4-nitrophenyl) carbonate (CID 22075943) is (3-chlorophenyl)methyl (4-nitrophenyl) carbonate.
What is the SMILES notation for (3-chlorophenyl)methyl (4-nitrophenyl) carbonate?
The canonical SMILES for (3-chlorophenyl)methyl (4-nitrophenyl) carbonate is O=C(OCc1cccc(Cl)c1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3-chlorophenyl)methyl (4-nitrophenyl) carbonate?
The InChIKey is ABWDVWJYKMYQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO5/c15-11-3-1-2-10(8-11)9-20-14(17)21-13-6-4-12(5-7-13)16(18)19/h1-8H,9H2.
What are the key properties of (3-chlorophenyl)methyl (4-nitrophenyl) carbonate?
(3-chlorophenyl)methyl (4-nitrophenyl) carbonate has a molecular weight of 307.69 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 22075943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).