4-chloro-2-isocyanobenzaldehyde

C8H4ClNO — CID 167377551

IUPAC4-chloro-2-isocyanobenzaldehyde
SMILES[C-]#[N+]c1cc(Cl)ccc1C=O
InChIInChI=1S/C8H4ClNO/c1-10-8-4-7(9)3-2-6(8)5-11/h2-5H
InChIKeyDYWDEASHGWYYQJ-UHFFFAOYSA-N
MW165.58 g/mol
LogP2.70
Rot. Bonds1

About 4-chloro-2-isocyanobenzaldehyde

4-chloro-2-isocyanobenzaldehyde (PubChem CID 167377551) has the molecular formula C8H4ClNO and a molecular weight of 165.58 g/mol. Its IUPAC name is 4-chloro-2-isocyanobenzaldehyde.

Molecular Properties

Compound Name4-chloro-2-isocyanobenzaldehyde
PubChem CID167377551
Molecular FormulaC8H4ClNO
Molecular Weight165.58 g/mol
Exact Mass165.00
IUPAC Name4-chloro-2-isocyanobenzaldehyde
SMILES[C-]#[N+]c1cc(Cl)ccc1C=O
InChIInChI=1S/C8H4ClNO/c1-10-8-4-7(9)3-2-6(8)5-11/h2-5H
InChIKeyDYWDEASHGWYYQJ-UHFFFAOYSA-N
XLogP2.70
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.58
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-isocyanobenzaldehyde?
The IUPAC name of 4-chloro-2-isocyanobenzaldehyde (CID 167377551) is 4-chloro-2-isocyanobenzaldehyde.
What is the SMILES notation for 4-chloro-2-isocyanobenzaldehyde?
The canonical SMILES for 4-chloro-2-isocyanobenzaldehyde is [C-]#[N+]c1cc(Cl)ccc1C=O.
What is the InChIKey of 4-chloro-2-isocyanobenzaldehyde?
The InChIKey is DYWDEASHGWYYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClNO/c1-10-8-4-7(9)3-2-6(8)5-11/h2-5H.
What are the key properties of 4-chloro-2-isocyanobenzaldehyde?
4-chloro-2-isocyanobenzaldehyde has a molecular weight of 165.58 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-isocyanobenzaldehyde is sourced from PubChem (CID 167377551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).