4-chloro-1-methoxy-6-nitrocyclohexa-2,4-dien-1-ol

C7H8ClNO4 — CID 174679963

IUPAC4-chloro-1-methoxy-6-nitrocyclohexa-2,4-dien-1-ol
SMILESCOC1(O)C=CC(Cl)=CC1[N+](=O)[O-]
InChIInChI=1S/C7H8ClNO4/c1-13-7(10)3-2-5(8)4-6(7)9(11)12/h2-4,6,10H,1H3
InChIKeyWVPTZQNQFPWGHO-UHFFFAOYSA-N
MW205.60 g/mol
LogP0.66
Rot. Bonds2

About 4-chloro-1-methoxy-6-nitrocyclohexa-2,4-dien-1-ol

4-chloro-1-methoxy-6-nitrocyclohexa-2,4-dien-1-ol (PubChem CID 174679963) has the molecular formula C7H8ClNO4 and a molecular weight of 205.60 g/mol. Its IUPAC name is 4-chloro-1-methoxy-6-nitrocyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name4-chloro-1-methoxy-6-nitrocyclohexa-2,4-dien-1-ol
PubChem CID174679963
Molecular FormulaC7H8ClNO4
Molecular Weight205.60 g/mol
Exact Mass205.01
IUPAC Name4-chloro-1-methoxy-6-nitrocyclohexa-2,4-dien-1-ol
SMILESCOC1(O)C=CC(Cl)=CC1[N+](=O)[O-]
InChIInChI=1S/C7H8ClNO4/c1-13-7(10)3-2-5(8)4-6(7)9(11)12/h2-4,6,10H,1H3
InChIKeyWVPTZQNQFPWGHO-UHFFFAOYSA-N
XLogP0.66
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.60
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 4-chloro-1-methoxy-6-nitrocyclohexa-2,4-dien-1-ol?
The IUPAC name of 4-chloro-1-methoxy-6-nitrocyclohexa-2,4-dien-1-ol (CID 174679963) is 4-chloro-1-methoxy-6-nitrocyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 4-chloro-1-methoxy-6-nitrocyclohexa-2,4-dien-1-ol?
The canonical SMILES for 4-chloro-1-methoxy-6-nitrocyclohexa-2,4-dien-1-ol is COC1(O)C=CC(Cl)=CC1[N+](=O)[O-].
What is the InChIKey of 4-chloro-1-methoxy-6-nitrocyclohexa-2,4-dien-1-ol?
The InChIKey is WVPTZQNQFPWGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNO4/c1-13-7(10)3-2-5(8)4-6(7)9(11)12/h2-4,6,10H,1H3.
What are the key properties of 4-chloro-1-methoxy-6-nitrocyclohexa-2,4-dien-1-ol?
4-chloro-1-methoxy-6-nitrocyclohexa-2,4-dien-1-ol has a molecular weight of 205.60 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methoxy-6-nitrocyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 174679963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).