6-(2-chloroacetyl)-2-formyl-3-nitrobenzonitrile

C10H5ClN2O4 — CID 171018902

IUPAC6-(2-chloroacetyl)-2-formyl-3-nitrobenzonitrile
SMILESN#Cc1c(C(=O)CCl)ccc([N+](=O)[O-])c1C=O
InChIInChI=1S/C10H5ClN2O4/c11-3-10(15)6-1-2-9(13(16)17)8(5-14)7(6)4-12/h1-2,5H,3H2
InChIKeyRGABKSULBPUTNY-UHFFFAOYSA-N
MW252.61 g/mol
LogP1.70
Rot. Bonds4

About 6-(2-chloroacetyl)-2-formyl-3-nitrobenzonitrile

6-(2-chloroacetyl)-2-formyl-3-nitrobenzonitrile (PubChem CID 171018902) has the molecular formula C10H5ClN2O4 and a molecular weight of 252.61 g/mol. Its IUPAC name is 6-(2-chloroacetyl)-2-formyl-3-nitrobenzonitrile.

Molecular Properties

Compound Name6-(2-chloroacetyl)-2-formyl-3-nitrobenzonitrile
PubChem CID171018902
Molecular FormulaC10H5ClN2O4
Molecular Weight252.61 g/mol
Exact Mass251.99
IUPAC Name6-(2-chloroacetyl)-2-formyl-3-nitrobenzonitrile
SMILESN#Cc1c(C(=O)CCl)ccc([N+](=O)[O-])c1C=O
InChIInChI=1S/C10H5ClN2O4/c11-3-10(15)6-1-2-9(13(16)17)8(5-14)7(6)4-12/h1-2,5H,3H2
InChIKeyRGABKSULBPUTNY-UHFFFAOYSA-N
XLogP1.70
TPSA101.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.61
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

5-(2-chloroacetyl)-2-formyl-4-nitrobenzonitrile
CID 171019695
2-(2-chloroacetyl)-4-hydroxy-6-nitrobenzonitrile
CID 171024602
6-(2-chloroacetyl)-3-fluoro-2-nitrobenzaldehyde
CID 171015569
2-chloro-1-(2,3-difluoro-4-nitrophenyl)ethanone
CID 131580406
3-(2-bromoacetyl)-2-hydroxy-6-nitrobenzonitrile
CID 171024946
6-(2-chloroacetyl)-2-fluoro-3-methylbenzonitrile
CID 171011400
6-acetyl-2-amino-3-nitrobenzonitrile
CID 171014059
(E)-3-(3-cyano-2-formyl-6-nitrophenyl)prop-2-enoic acid
CID 171018896
3-(2-chloroacetyl)-6-formyl-2-(trifluoromethyl)benzonitrile
CID 171013283
3-(2-chloroacetyl)-2-formyl-5-methoxybenzonitrile
CID 171016296
3-bromo-2-cyano-4-nitrobenzoic acid
CID 131474377
2-cyano-6-formyl-3-nitrobenzamide
CID 171018265

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloroacetyl)-2-formyl-3-nitrobenzonitrile?
The IUPAC name of 6-(2-chloroacetyl)-2-formyl-3-nitrobenzonitrile (CID 171018902) is 6-(2-chloroacetyl)-2-formyl-3-nitrobenzonitrile.
What is the SMILES notation for 6-(2-chloroacetyl)-2-formyl-3-nitrobenzonitrile?
The canonical SMILES for 6-(2-chloroacetyl)-2-formyl-3-nitrobenzonitrile is N#Cc1c(C(=O)CCl)ccc([N+](=O)[O-])c1C=O.
What is the InChIKey of 6-(2-chloroacetyl)-2-formyl-3-nitrobenzonitrile?
The InChIKey is RGABKSULBPUTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClN2O4/c11-3-10(15)6-1-2-9(13(16)17)8(5-14)7(6)4-12/h1-2,5H,3H2.
What are the key properties of 6-(2-chloroacetyl)-2-formyl-3-nitrobenzonitrile?
6-(2-chloroacetyl)-2-formyl-3-nitrobenzonitrile has a molecular weight of 252.61 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloroacetyl)-2-formyl-3-nitrobenzonitrile is sourced from PubChem (CID 171018902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).