carbonic acid;(4-nitrophenyl) carbonochloridate

C8H6ClNO7 — CID 87131285

IUPACcarbonic acid;(4-nitrophenyl) carbonochloridate
SMILESO=C(Cl)Oc1ccc([N+](=O)[O-])cc1.O=C(O)O
InChIInChI=1S/C7H4ClNO4.CH2O3/c8-7(10)13-6-3-1-5(2-4-6)9(11)12;2-1(3)4/h1-4H;(H2,2,3,4)
InChIKeyLJWKGTPFXZRJDY-UHFFFAOYSA-N
MW263.59 g/mol
LogP2.55
Rot. Bonds2

About carbonic acid;(4-nitrophenyl) carbonochloridate

carbonic acid;(4-nitrophenyl) carbonochloridate (PubChem CID 87131285) has the molecular formula C8H6ClNO7 and a molecular weight of 263.59 g/mol. Its IUPAC name is carbonic acid;(4-nitrophenyl) carbonochloridate.

Molecular Properties

Compound Namecarbonic acid;(4-nitrophenyl) carbonochloridate
PubChem CID87131285
Molecular FormulaC8H6ClNO7
Molecular Weight263.59 g/mol
Exact Mass262.98
IUPAC Namecarbonic acid;(4-nitrophenyl) carbonochloridate
SMILESO=C(Cl)Oc1ccc([N+](=O)[O-])cc1.O=C(O)O
InChIInChI=1S/C7H4ClNO4.CH2O3/c8-7(10)13-6-3-1-5(2-4-6)9(11)12;2-1(3)4/h1-4H;(H2,2,3,4)
InChIKeyLJWKGTPFXZRJDY-UHFFFAOYSA-N
XLogP2.55
TPSA126.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.59
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

carbonochloridic acid;(4-nitrophenyl) carbonochloridate
CID 86696914
acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451
sodium;hydrogen carbonate;(4-nitrophenyl) hydrogen carbonate
CID 67826864
sodium (4-nitrophenyl) carbonate
CID 172808838
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
bis(4-nitrophenyl) carbonate;propanedioic acid
CID 87576808
(4-nitrophenyl) N-chlorosulfonylcarbamate
CID 13382505
CID 174317395
CID 174317395
(4-carbonochloridoyloxyphenyl)-ethyl-oxoazanium
CID 91246042
carbonochloridic acid;1-chloro-4-nitrobenzene
CID 88640216
methyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate;(2,4,5-trichlorophenyl) acetate;(2,4,5-trichlorophenyl) carbonochloridate
CID 162235502
1-(2,2-dichloroethenoxy)-4-nitrobenzene
CID 172715409

Frequently Asked Questions

What is the IUPAC name of carbonic acid;(4-nitrophenyl) carbonochloridate?
The IUPAC name of carbonic acid;(4-nitrophenyl) carbonochloridate (CID 87131285) is carbonic acid;(4-nitrophenyl) carbonochloridate.
What is the SMILES notation for carbonic acid;(4-nitrophenyl) carbonochloridate?
The canonical SMILES for carbonic acid;(4-nitrophenyl) carbonochloridate is O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.O=C(O)O.
What is the InChIKey of carbonic acid;(4-nitrophenyl) carbonochloridate?
The InChIKey is LJWKGTPFXZRJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNO4.CH2O3/c8-7(10)13-6-3-1-5(2-4-6)9(11)12;2-1(3)4/h1-4H;(H2,2,3,4).
What are the key properties of carbonic acid;(4-nitrophenyl) carbonochloridate?
carbonic acid;(4-nitrophenyl) carbonochloridate has a molecular weight of 263.59 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;(4-nitrophenyl) carbonochloridate is sourced from PubChem (CID 87131285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).