ethane;(4-nitrocyclohexa-1,3-dien-1-yl) carbonochloridate

C9H12ClNO4 — CID 143037585

IUPACethane;(4-nitrocyclohexa-1,3-dien-1-yl) carbonochloridate
SMILESCC.O=C(Cl)OC1=CC=C([N+](=O)[O-])CC1
InChIInChI=1S/C7H6ClNO4.C2H6/c8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-2/h1,3H,2,4H2;1-2H3
InChIKeyAGLRODIEHSQWIE-UHFFFAOYSA-N
MW233.65 g/mol
LogP3.23
Rot. Bonds2

About ethane;(4-nitrocyclohexa-1,3-dien-1-yl) carbonochloridate

ethane;(4-nitrocyclohexa-1,3-dien-1-yl) carbonochloridate (PubChem CID 143037585) has the molecular formula C9H12ClNO4 and a molecular weight of 233.65 g/mol. Its IUPAC name is ethane;(4-nitrocyclohexa-1,3-dien-1-yl) carbonochloridate.

Molecular Properties

Compound Nameethane;(4-nitrocyclohexa-1,3-dien-1-yl) carbonochloridate
PubChem CID143037585
Molecular FormulaC9H12ClNO4
Molecular Weight233.65 g/mol
Exact Mass233.05
IUPAC Nameethane;(4-nitrocyclohexa-1,3-dien-1-yl) carbonochloridate
SMILESCC.O=C(Cl)OC1=CC=C([N+](=O)[O-])CC1
InChIInChI=1S/C7H6ClNO4.C2H6/c8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-2/h1,3H,2,4H2;1-2H3
InChIKeyAGLRODIEHSQWIE-UHFFFAOYSA-N
XLogP3.23
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.65
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of ethane;(4-nitrocyclohexa-1,3-dien-1-yl) carbonochloridate?
The IUPAC name of ethane;(4-nitrocyclohexa-1,3-dien-1-yl) carbonochloridate (CID 143037585) is ethane;(4-nitrocyclohexa-1,3-dien-1-yl) carbonochloridate.
What is the SMILES notation for ethane;(4-nitrocyclohexa-1,3-dien-1-yl) carbonochloridate?
The canonical SMILES for ethane;(4-nitrocyclohexa-1,3-dien-1-yl) carbonochloridate is CC.O=C(Cl)OC1=CC=C([N+](=O)[O-])CC1.
What is the InChIKey of ethane;(4-nitrocyclohexa-1,3-dien-1-yl) carbonochloridate?
The InChIKey is AGLRODIEHSQWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO4.C2H6/c8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-2/h1,3H,2,4H2;1-2H3.
What are the key properties of ethane;(4-nitrocyclohexa-1,3-dien-1-yl) carbonochloridate?
ethane;(4-nitrocyclohexa-1,3-dien-1-yl) carbonochloridate has a molecular weight of 233.65 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4-nitrocyclohexa-1,3-dien-1-yl) carbonochloridate is sourced from PubChem (CID 143037585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).