chloro 4-nitrocyclohexa-1,3-diene-1-carboxylate

C7H6ClNO4 — CID 142032683

IUPACchloro 4-nitrocyclohexa-1,3-diene-1-carboxylate
SMILESO=C(OCl)C1=CC=C([N+](=O)[O-])CC1
InChIInChI=1S/C7H6ClNO4/c8-13-7(10)5-1-3-6(4-2-5)9(11)12/h1,3H,2,4H2
InChIKeyIDDXNLJZMJIQMP-UHFFFAOYSA-N
MW203.58 g/mol
LogP1.56
Rot. Bonds2

About chloro 4-nitrocyclohexa-1,3-diene-1-carboxylate

chloro 4-nitrocyclohexa-1,3-diene-1-carboxylate (PubChem CID 142032683) has the molecular formula C7H6ClNO4 and a molecular weight of 203.58 g/mol. Its IUPAC name is chloro 4-nitrocyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namechloro 4-nitrocyclohexa-1,3-diene-1-carboxylate
PubChem CID142032683
Molecular FormulaC7H6ClNO4
Molecular Weight203.58 g/mol
Exact Mass203.00
IUPAC Namechloro 4-nitrocyclohexa-1,3-diene-1-carboxylate
SMILESO=C(OCl)C1=CC=C([N+](=O)[O-])CC1
InChIInChI=1S/C7H6ClNO4/c8-13-7(10)5-1-3-6(4-2-5)9(11)12/h1,3H,2,4H2
InChIKeyIDDXNLJZMJIQMP-UHFFFAOYSA-N
XLogP1.56
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.58
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Fluoro-4-nitrocyclohexa-1,3-diene-1-carboxylic acid
CID 145184589
4-Nitrocyclohexa-1,3-diene-1-carboxylic acid
CID 122596970
3-Nitrocyclohexa-1,3-diene-1-carboxylic acid
CID 173126773

Frequently Asked Questions

What is the IUPAC name of chloro 4-nitrocyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of chloro 4-nitrocyclohexa-1,3-diene-1-carboxylate (CID 142032683) is chloro 4-nitrocyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for chloro 4-nitrocyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for chloro 4-nitrocyclohexa-1,3-diene-1-carboxylate is O=C(OCl)C1=CC=C([N+](=O)[O-])CC1.
What is the InChIKey of chloro 4-nitrocyclohexa-1,3-diene-1-carboxylate?
The InChIKey is IDDXNLJZMJIQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO4/c8-13-7(10)5-1-3-6(4-2-5)9(11)12/h1,3H,2,4H2.
What are the key properties of chloro 4-nitrocyclohexa-1,3-diene-1-carboxylate?
chloro 4-nitrocyclohexa-1,3-diene-1-carboxylate has a molecular weight of 203.58 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 4-nitrocyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 142032683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).