[(4-Formylbenzoyl)amino] carbonochloridate

C9H6ClNO4 — CID 88635447

IUPAC[(4-formylbenzoyl)amino] carbonochloridate
SMILESC1=CC(=CC=C1C=O)C(=O)NOC(=O)Cl
InChIInChI=1S/C9H6ClNO4/c10-9(14)15-11-8(13)7-3-1-6(5-12)2-4-7/h1-5H,(H,11,13)
InChIKeyIQQSHTUKNHTWKJ-UHFFFAOYSA-N
MW227.60 g/mol
LogP1.80
Rot. Bonds4

About [(4-Formylbenzoyl)amino] carbonochloridate

[(4-Formylbenzoyl)amino] carbonochloridate (PubChem CID 88635447) has the molecular formula C9H6ClNO4 and a molecular weight of 227.60 g/mol. Its IUPAC name is [(4-formylbenzoyl)amino] carbonochloridate.

Molecular Properties

Compound Name[(4-Formylbenzoyl)amino] carbonochloridate
PubChem CID88635447
Molecular FormulaC9H6ClNO4
Molecular Weight227.60 g/mol
Exact Mass227.00
IUPAC Name[(4-formylbenzoyl)amino] carbonochloridate
SMILESC1=CC(=CC=C1C=O)C(=O)NOC(=O)Cl
InChIInChI=1S/C9H6ClNO4/c10-9(14)15-11-8(13)7-3-1-6(5-12)2-4-7/h1-5H,(H,11,13)
InChIKeyIQQSHTUKNHTWKJ-UHFFFAOYSA-N
XLogP1.80
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity261

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.60
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-Formylbenzoyl)amino] carbonochloridate?
The IUPAC name of [(4-Formylbenzoyl)amino] carbonochloridate (CID 88635447) is [(4-formylbenzoyl)amino] carbonochloridate.
What is the SMILES notation for [(4-Formylbenzoyl)amino] carbonochloridate?
The canonical SMILES for [(4-Formylbenzoyl)amino] carbonochloridate is C1=CC(=CC=C1C=O)C(=O)NOC(=O)Cl.
What is the InChIKey of [(4-Formylbenzoyl)amino] carbonochloridate?
The InChIKey is IQQSHTUKNHTWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO4/c10-9(14)15-11-8(13)7-3-1-6(5-12)2-4-7/h1-5H,(H,11,13).
What are the key properties of [(4-Formylbenzoyl)amino] carbonochloridate?
[(4-Formylbenzoyl)amino] carbonochloridate has a molecular weight of 227.60 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-Formylbenzoyl)amino] carbonochloridate is sourced from PubChem (CID 88635447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).