2-ethoxy-3-nitro-4-(oxomethylidene)cyclohexa-1,5-diene-1-carbonyl chloride

C10H8ClNO5 — CID 174405664

IUPAC2-ethoxy-3-nitro-4-(oxomethylidene)cyclohexa-1,5-diene-1-carbonyl chloride
SMILESCCOC1=C(C(=O)Cl)C=CC(=C=O)C1[N+](=O)[O-]
InChIInChI=1S/C10H8ClNO5/c1-2-17-9-7(10(11)14)4-3-6(5-13)8(9)12(15)16/h3-4,8H,2H2,1H3
InChIKeyPAAIMUTXJWFWJH-UHFFFAOYSA-N
MW257.63 g/mol
LogP1.02
Rot. Bonds4

About 2-ethoxy-3-nitro-4-(oxomethylidene)cyclohexa-1,5-diene-1-carbonyl chloride

2-ethoxy-3-nitro-4-(oxomethylidene)cyclohexa-1,5-diene-1-carbonyl chloride (PubChem CID 174405664) has the molecular formula C10H8ClNO5 and a molecular weight of 257.63 g/mol. Its IUPAC name is 2-ethoxy-3-nitro-4-(oxomethylidene)cyclohexa-1,5-diene-1-carbonyl chloride.

Molecular Properties

Compound Name2-ethoxy-3-nitro-4-(oxomethylidene)cyclohexa-1,5-diene-1-carbonyl chloride
PubChem CID174405664
Molecular FormulaC10H8ClNO5
Molecular Weight257.63 g/mol
Exact Mass257.01
IUPAC Name2-ethoxy-3-nitro-4-(oxomethylidene)cyclohexa-1,5-diene-1-carbonyl chloride
SMILESCCOC1=C(C(=O)Cl)C=CC(=C=O)C1[N+](=O)[O-]
InChIInChI=1S/C10H8ClNO5/c1-2-17-9-7(10(11)14)4-3-6(5-13)8(9)12(15)16/h3-4,8H,2H2,1H3
InChIKeyPAAIMUTXJWFWJH-UHFFFAOYSA-N
XLogP1.02
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.63
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'ketene', '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 2-ethoxy-3-nitro-4-(oxomethylidene)cyclohexa-1,5-diene-1-carbonyl chloride?
The IUPAC name of 2-ethoxy-3-nitro-4-(oxomethylidene)cyclohexa-1,5-diene-1-carbonyl chloride (CID 174405664) is 2-ethoxy-3-nitro-4-(oxomethylidene)cyclohexa-1,5-diene-1-carbonyl chloride.
What is the SMILES notation for 2-ethoxy-3-nitro-4-(oxomethylidene)cyclohexa-1,5-diene-1-carbonyl chloride?
The canonical SMILES for 2-ethoxy-3-nitro-4-(oxomethylidene)cyclohexa-1,5-diene-1-carbonyl chloride is CCOC1=C(C(=O)Cl)C=CC(=C=O)C1[N+](=O)[O-].
What is the InChIKey of 2-ethoxy-3-nitro-4-(oxomethylidene)cyclohexa-1,5-diene-1-carbonyl chloride?
The InChIKey is PAAIMUTXJWFWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO5/c1-2-17-9-7(10(11)14)4-3-6(5-13)8(9)12(15)16/h3-4,8H,2H2,1H3.
What are the key properties of 2-ethoxy-3-nitro-4-(oxomethylidene)cyclohexa-1,5-diene-1-carbonyl chloride?
2-ethoxy-3-nitro-4-(oxomethylidene)cyclohexa-1,5-diene-1-carbonyl chloride has a molecular weight of 257.63 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-nitro-4-(oxomethylidene)cyclohexa-1,5-diene-1-carbonyl chloride is sourced from PubChem (CID 174405664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).