5-chloro-4-methoxycyclohexa-1,3-diene-1-carboxamide

C8H10ClNO2 — CID 143043689

IUPAC5-chloro-4-methoxycyclohexa-1,3-diene-1-carboxamide
SMILESCOC1=CC=C(C(N)=O)CC1Cl
InChIInChI=1S/C8H10ClNO2/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-3,6H,4H2,1H3,(H2,10,11)
InChIKeyRVOKROFFJUYYCX-UHFFFAOYSA-N
MW187.63 g/mol
LogP0.94
Rot. Bonds2

About 5-chloro-4-methoxycyclohexa-1,3-diene-1-carboxamide

5-chloro-4-methoxycyclohexa-1,3-diene-1-carboxamide (PubChem CID 143043689) has the molecular formula C8H10ClNO2 and a molecular weight of 187.63 g/mol. Its IUPAC name is 5-chloro-4-methoxycyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name5-chloro-4-methoxycyclohexa-1,3-diene-1-carboxamide
PubChem CID143043689
Molecular FormulaC8H10ClNO2
Molecular Weight187.63 g/mol
Exact Mass187.04
IUPAC Name5-chloro-4-methoxycyclohexa-1,3-diene-1-carboxamide
SMILESCOC1=CC=C(C(N)=O)CC1Cl
InChIInChI=1S/C8H10ClNO2/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-3,6H,4H2,1H3,(H2,10,11)
InChIKeyRVOKROFFJUYYCX-UHFFFAOYSA-N
XLogP0.94
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.63
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-methoxycyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 5-chloro-4-methoxycyclohexa-1,3-diene-1-carboxamide (CID 143043689) is 5-chloro-4-methoxycyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 5-chloro-4-methoxycyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 5-chloro-4-methoxycyclohexa-1,3-diene-1-carboxamide is COC1=CC=C(C(N)=O)CC1Cl.
What is the InChIKey of 5-chloro-4-methoxycyclohexa-1,3-diene-1-carboxamide?
The InChIKey is RVOKROFFJUYYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO2/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-3,6H,4H2,1H3,(H2,10,11).
What are the key properties of 5-chloro-4-methoxycyclohexa-1,3-diene-1-carboxamide?
5-chloro-4-methoxycyclohexa-1,3-diene-1-carboxamide has a molecular weight of 187.63 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-methoxycyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 143043689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).