1-chloro-2,4-dinitrocyclohexa-1,3-diene

C6H5ClN2O4 — CID 19935349

IUPAC1-chloro-2,4-dinitrocyclohexa-1,3-diene
SMILESO=[N+]([O-])C1=CC([N+](=O)[O-])=C(Cl)CC1
InChIInChI=1S/C6H5ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h3H,1-2H2
InChIKeyKXXXUURSZMBECY-UHFFFAOYSA-N
MW204.57 g/mol
LogP1.67
Rot. Bonds2

About 1-chloro-2,4-dinitrocyclohexa-1,3-diene

1-chloro-2,4-dinitrocyclohexa-1,3-diene (PubChem CID 19935349) has the molecular formula C6H5ClN2O4 and a molecular weight of 204.57 g/mol. Its IUPAC name is 1-chloro-2,4-dinitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name1-chloro-2,4-dinitrocyclohexa-1,3-diene
PubChem CID19935349
Molecular FormulaC6H5ClN2O4
Molecular Weight204.57 g/mol
Exact Mass203.99
IUPAC Name1-chloro-2,4-dinitrocyclohexa-1,3-diene
SMILESO=[N+]([O-])C1=CC([N+](=O)[O-])=C(Cl)CC1
InChIInChI=1S/C6H5ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h3H,1-2H2
InChIKeyKXXXUURSZMBECY-UHFFFAOYSA-N
XLogP1.67
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.57
LogP ≤ 51.67
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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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,4-dinitrocyclohexa-1,3-diene?
The IUPAC name of 1-chloro-2,4-dinitrocyclohexa-1,3-diene (CID 19935349) is 1-chloro-2,4-dinitrocyclohexa-1,3-diene.
What is the SMILES notation for 1-chloro-2,4-dinitrocyclohexa-1,3-diene?
The canonical SMILES for 1-chloro-2,4-dinitrocyclohexa-1,3-diene is O=[N+]([O-])C1=CC([N+](=O)[O-])=C(Cl)CC1.
What is the InChIKey of 1-chloro-2,4-dinitrocyclohexa-1,3-diene?
The InChIKey is KXXXUURSZMBECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h3H,1-2H2.
What are the key properties of 1-chloro-2,4-dinitrocyclohexa-1,3-diene?
1-chloro-2,4-dinitrocyclohexa-1,3-diene has a molecular weight of 204.57 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,4-dinitrocyclohexa-1,3-diene is sourced from PubChem (CID 19935349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).