3-(2-chloroacetyl)-4-methoxy-2-nitrobenzonitrile

C10H7ClN2O4 — CID 171027664

IUPAC3-(2-chloroacetyl)-4-methoxy-2-nitrobenzonitrile
SMILESCOc1ccc(C#N)c([N+](=O)[O-])c1C(=O)CCl
InChIInChI=1S/C10H7ClN2O4/c1-17-8-3-2-6(5-12)10(13(15)16)9(8)7(14)4-11/h2-3H,4H2,1H3
InChIKeyYLBTUNFPWQYGER-UHFFFAOYSA-N
MW254.63 g/mol
LogP1.90
Rot. Bonds4

About 3-(2-chloroacetyl)-4-methoxy-2-nitrobenzonitrile

3-(2-chloroacetyl)-4-methoxy-2-nitrobenzonitrile (PubChem CID 171027664) has the molecular formula C10H7ClN2O4 and a molecular weight of 254.63 g/mol. Its IUPAC name is 3-(2-chloroacetyl)-4-methoxy-2-nitrobenzonitrile.

Molecular Properties

Compound Name3-(2-chloroacetyl)-4-methoxy-2-nitrobenzonitrile
PubChem CID171027664
Molecular FormulaC10H7ClN2O4
Molecular Weight254.63 g/mol
Exact Mass254.01
IUPAC Name3-(2-chloroacetyl)-4-methoxy-2-nitrobenzonitrile
SMILESCOc1ccc(C#N)c([N+](=O)[O-])c1C(=O)CCl
InChIInChI=1S/C10H7ClN2O4/c1-17-8-3-2-6(5-12)10(13(15)16)9(8)7(14)4-11/h2-3H,4H2,1H3
InChIKeyYLBTUNFPWQYGER-UHFFFAOYSA-N
XLogP1.90
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.63
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

3-cyano-6-methoxy-2-nitrobenzoyl chloride
CID 171027372
2-(2-chloroacetyl)-3-iodo-4-methoxybenzonitrile
CID 171025544
2-acetyl-4-methoxy-3-nitrobenzonitrile
CID 131301575
4-methoxy-3-methyl-2-nitrobenzonitrile
CID 58377381
3-(2-chloroacetyl)-4-hydroxy-2-methoxybenzonitrile
CID 171020200
3-(2-chloroacetyl)-4-iodo-2-methoxybenzonitrile
CID 171025325
5-(2-bromoacetyl)-3-methoxy-2-nitrobenzonitrile
CID 171027411
6-(hydroxymethyl)-3-methoxy-2-nitrobenzonitrile
CID 171027355
2-acetyl-3-chloro-4-methoxybenzonitrile
CID 171003277
ethyl 3-cyano-6-(difluoromethoxy)-2-nitrobenzoate
CID 134651719
6-acetyl-3-methoxy-2-nitrobenzonitrile
CID 131302591
2-(2-bromoacetyl)-3-hydroxy-4-methoxybenzonitrile
CID 171021108

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroacetyl)-4-methoxy-2-nitrobenzonitrile?
The IUPAC name of 3-(2-chloroacetyl)-4-methoxy-2-nitrobenzonitrile (CID 171027664) is 3-(2-chloroacetyl)-4-methoxy-2-nitrobenzonitrile.
What is the SMILES notation for 3-(2-chloroacetyl)-4-methoxy-2-nitrobenzonitrile?
The canonical SMILES for 3-(2-chloroacetyl)-4-methoxy-2-nitrobenzonitrile is COc1ccc(C#N)c([N+](=O)[O-])c1C(=O)CCl.
What is the InChIKey of 3-(2-chloroacetyl)-4-methoxy-2-nitrobenzonitrile?
The InChIKey is YLBTUNFPWQYGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O4/c1-17-8-3-2-6(5-12)10(13(15)16)9(8)7(14)4-11/h2-3H,4H2,1H3.
What are the key properties of 3-(2-chloroacetyl)-4-methoxy-2-nitrobenzonitrile?
3-(2-chloroacetyl)-4-methoxy-2-nitrobenzonitrile has a molecular weight of 254.63 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroacetyl)-4-methoxy-2-nitrobenzonitrile is sourced from PubChem (CID 171027664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).