2-chlorobenzaldehyde;2-nitrobenzonitrile

C14H9ClN2O3 — CID 87358266

IUPAC2-chlorobenzaldehyde;2-nitrobenzonitrile
SMILESN#Cc1ccccc1[N+](=O)[O-].O=Cc1ccccc1Cl
InChIInChI=1S/C7H5ClO.C7H4N2O2/c8-7-4-2-1-3-6(7)5-9;8-5-6-3-1-2-4-7(6)9(10)11/h1-5H;1-4H
InChIKeyVOCVXPBRSBNRAH-UHFFFAOYSA-N
MW288.69 g/mol
LogP3.62
Rot. Bonds2

About 2-chlorobenzaldehyde;2-nitrobenzonitrile

2-chlorobenzaldehyde;2-nitrobenzonitrile (PubChem CID 87358266) has the molecular formula C14H9ClN2O3 and a molecular weight of 288.69 g/mol. Its IUPAC name is 2-chlorobenzaldehyde;2-nitrobenzonitrile.

Molecular Properties

Compound Name2-chlorobenzaldehyde;2-nitrobenzonitrile
PubChem CID87358266
Molecular FormulaC14H9ClN2O3
Molecular Weight288.69 g/mol
Exact Mass288.03
IUPAC Name2-chlorobenzaldehyde;2-nitrobenzonitrile
SMILESN#Cc1ccccc1[N+](=O)[O-].O=Cc1ccccc1Cl
InChIInChI=1S/C7H5ClO.C7H4N2O2/c8-7-4-2-1-3-6(7)5-9;8-5-6-3-1-2-4-7(6)9(10)11/h1-5H;1-4H
InChIKeyVOCVXPBRSBNRAH-UHFFFAOYSA-N
XLogP3.62
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

sodium 2-nitrobenzaldehyde
CID 23669302
ethane;2-nitrobenzaldehyde
CID 91029364
2-nitro-6-[(E)-prop-1-enyl]benzonitrile
CID 67399195
2-formyl-6-nitrophenolate
CID 4158950
2,4-diformyl-5-nitrobenzonitrile
CID 170996405
3-chloro-2-[(2-nitrophenyl)methylamino]benzonitrile
CID 133317807
ethanol;2-nitrobenzaldehyde
CID 175129011
2-chlorobenzonitrile
CID 139060041
1-chloro-2-nitrobenzene;methanol
CID 157371441
3-nitro-2-sulfanylbenzonitrile
CID 91874106
2,3-dinitrobenzonitrile;hydrochloride
CID 19591333
2-fluoro-3-nitrobenzonitrile
CID 23291017

Frequently Asked Questions

What is the IUPAC name of 2-chlorobenzaldehyde;2-nitrobenzonitrile?
The IUPAC name of 2-chlorobenzaldehyde;2-nitrobenzonitrile (CID 87358266) is 2-chlorobenzaldehyde;2-nitrobenzonitrile.
What is the SMILES notation for 2-chlorobenzaldehyde;2-nitrobenzonitrile?
The canonical SMILES for 2-chlorobenzaldehyde;2-nitrobenzonitrile is N#Cc1ccccc1[N+](=O)[O-].O=Cc1ccccc1Cl.
What is the InChIKey of 2-chlorobenzaldehyde;2-nitrobenzonitrile?
The InChIKey is VOCVXPBRSBNRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClO.C7H4N2O2/c8-7-4-2-1-3-6(7)5-9;8-5-6-3-1-2-4-7(6)9(10)11/h1-5H;1-4H.
What are the key properties of 2-chlorobenzaldehyde;2-nitrobenzonitrile?
2-chlorobenzaldehyde;2-nitrobenzonitrile has a molecular weight of 288.69 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobenzaldehyde;2-nitrobenzonitrile is sourced from PubChem (CID 87358266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).