6-chloro-2-ethoxy-5-nitro-1H-isoquinoline-1-carbaldehyde

C12H11ClN2O4 — CID 174583142

IUPAC6-chloro-2-ethoxy-5-nitro-1H-isoquinoline-1-carbaldehyde
SMILESCCON1C=Cc2c(ccc(Cl)c2[N+](=O)[O-])C1C=O
InChIInChI=1S/C12H11ClN2O4/c1-2-19-14-6-5-9-8(11(14)7-16)3-4-10(13)12(9)15(17)18/h3-7,11H,2H2,1H3
InChIKeyAMODAUQLCLQZAS-UHFFFAOYSA-N
MW282.68 g/mol
LogP2.73
Rot. Bonds4

About 6-chloro-2-ethoxy-5-nitro-1H-isoquinoline-1-carbaldehyde

6-chloro-2-ethoxy-5-nitro-1H-isoquinoline-1-carbaldehyde (PubChem CID 174583142) has the molecular formula C12H11ClN2O4 and a molecular weight of 282.68 g/mol. Its IUPAC name is 6-chloro-2-ethoxy-5-nitro-1H-isoquinoline-1-carbaldehyde.

Molecular Properties

Compound Name6-chloro-2-ethoxy-5-nitro-1H-isoquinoline-1-carbaldehyde
PubChem CID174583142
Molecular FormulaC12H11ClN2O4
Molecular Weight282.68 g/mol
Exact Mass282.04
IUPAC Name6-chloro-2-ethoxy-5-nitro-1H-isoquinoline-1-carbaldehyde
SMILESCCON1C=Cc2c(ccc(Cl)c2[N+](=O)[O-])C1C=O
InChIInChI=1S/C12H11ClN2O4/c1-2-19-14-6-5-9-8(11(14)7-16)3-4-10(13)12(9)15(17)18/h3-7,11H,2H2,1H3
InChIKeyAMODAUQLCLQZAS-UHFFFAOYSA-N
XLogP2.73
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.68
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 6-chloro-2-ethoxy-5-nitro-1H-isoquinoline-1-carbaldehyde?
The IUPAC name of 6-chloro-2-ethoxy-5-nitro-1H-isoquinoline-1-carbaldehyde (CID 174583142) is 6-chloro-2-ethoxy-5-nitro-1H-isoquinoline-1-carbaldehyde.
What is the SMILES notation for 6-chloro-2-ethoxy-5-nitro-1H-isoquinoline-1-carbaldehyde?
The canonical SMILES for 6-chloro-2-ethoxy-5-nitro-1H-isoquinoline-1-carbaldehyde is CCON1C=Cc2c(ccc(Cl)c2[N+](=O)[O-])C1C=O.
What is the InChIKey of 6-chloro-2-ethoxy-5-nitro-1H-isoquinoline-1-carbaldehyde?
The InChIKey is AMODAUQLCLQZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O4/c1-2-19-14-6-5-9-8(11(14)7-16)3-4-10(13)12(9)15(17)18/h3-7,11H,2H2,1H3.
What are the key properties of 6-chloro-2-ethoxy-5-nitro-1H-isoquinoline-1-carbaldehyde?
6-chloro-2-ethoxy-5-nitro-1H-isoquinoline-1-carbaldehyde has a molecular weight of 282.68 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethoxy-5-nitro-1H-isoquinoline-1-carbaldehyde is sourced from PubChem (CID 174583142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).