1-chloro-2-ethenylbenzene;nitrous acid

C8H8ClNO2 — CID 174491122

IUPAC1-chloro-2-ethenylbenzene;nitrous acid
SMILESC=Cc1ccccc1Cl.O=NO
InChIInChI=1S/C8H7Cl.HNO2/c1-2-7-5-3-4-6-8(7)9;2-1-3/h2-6H,1H2;(H,2,3)
InChIKeyXJJJBSRTXKHJPE-UHFFFAOYSA-N
MW185.61 g/mol
LogP3.12
Rot. Bonds1

About 1-chloro-2-ethenylbenzene;nitrous acid

1-chloro-2-ethenylbenzene;nitrous acid (PubChem CID 174491122) has the molecular formula C8H8ClNO2 and a molecular weight of 185.61 g/mol. Its IUPAC name is 1-chloro-2-ethenylbenzene;nitrous acid.

Molecular Properties

Compound Name1-chloro-2-ethenylbenzene;nitrous acid
PubChem CID174491122
Molecular FormulaC8H8ClNO2
Molecular Weight185.61 g/mol
Exact Mass185.02
IUPAC Name1-chloro-2-ethenylbenzene;nitrous acid
SMILESC=Cc1ccccc1Cl.O=NO
InChIInChI=1S/C8H7Cl.HNO2/c1-2-7-5-3-4-6-8(7)9;2-1-3/h2-6H,1H2;(H,2,3)
InChIKeyXJJJBSRTXKHJPE-UHFFFAOYSA-N
XLogP3.12
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.61
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-ethenylbenzene;nitrous acid?
The IUPAC name of 1-chloro-2-ethenylbenzene;nitrous acid (CID 174491122) is 1-chloro-2-ethenylbenzene;nitrous acid.
What is the SMILES notation for 1-chloro-2-ethenylbenzene;nitrous acid?
The canonical SMILES for 1-chloro-2-ethenylbenzene;nitrous acid is C=Cc1ccccc1Cl.O=NO.
What is the InChIKey of 1-chloro-2-ethenylbenzene;nitrous acid?
The InChIKey is XJJJBSRTXKHJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl.HNO2/c1-2-7-5-3-4-6-8(7)9;2-1-3/h2-6H,1H2;(H,2,3).
What are the key properties of 1-chloro-2-ethenylbenzene;nitrous acid?
1-chloro-2-ethenylbenzene;nitrous acid has a molecular weight of 185.61 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-ethenylbenzene;nitrous acid is sourced from PubChem (CID 174491122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).