2-(4,5-dichloro-2-nitrophenoxy)propanenitrile

C9H6Cl2N2O3 — CID 107499788

IUPAC2-(4,5-dichloro-2-nitrophenoxy)propanenitrile
SMILESCC(C#N)Oc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6Cl2N2O3/c1-5(4-12)16-9-3-7(11)6(10)2-8(9)13(14)15/h2-3,5H,1H3
InChIKeyXZIPFGHUWJWHFI-UHFFFAOYSA-N
MW261.06 g/mol
LogP3.19
Rot. Bonds3

About 2-(4,5-dichloro-2-nitrophenoxy)propanenitrile

2-(4,5-dichloro-2-nitrophenoxy)propanenitrile (PubChem CID 107499788) has the molecular formula C9H6Cl2N2O3 and a molecular weight of 261.06 g/mol. Its IUPAC name is 2-(4,5-dichloro-2-nitrophenoxy)propanenitrile.

Molecular Properties

Compound Name2-(4,5-dichloro-2-nitrophenoxy)propanenitrile
PubChem CID107499788
Molecular FormulaC9H6Cl2N2O3
Molecular Weight261.06 g/mol
Exact Mass259.98
IUPAC Name2-(4,5-dichloro-2-nitrophenoxy)propanenitrile
SMILESCC(C#N)Oc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6Cl2N2O3/c1-5(4-12)16-9-3-7(11)6(10)2-8(9)13(14)15/h2-3,5H,1H3
InChIKeyXZIPFGHUWJWHFI-UHFFFAOYSA-N
XLogP3.19
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.06
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4,5-dichloro-2-nitrophenoxy)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-chloro-2-nitrophenoxy)propanenitrile
CID 62304498
4-(1-cyanoethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 82910295
3-(4,5-dichloro-2-nitrophenoxy)butan-2-ol
CID 107501296
(2S)-2-(4-methoxy-2-nitrophenoxy)propanenitrile
CID 7681030
2-(2-nitrophenoxy)propanenitrile
CID 60625801
2-(4-formyl-2-nitrophenoxy)propanenitrile
CID 60644313
4-[(1S)-1-cyanoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 7546658
2-(4,5-dichloro-2-nitrophenoxy)butanoic acid
CID 57418653
2-chloro-4-(2-methylpropoxy)-5-nitrobenzonitrile
CID 112756923
(2R)-2-(2-methoxy-5-nitrophenoxy)propanenitrile
CID 8946929
2-(4,5-dichloro-2-nitrophenoxy)butanehydrazide
CID 107501714
2-(2-acetyl-4-nitrophenoxy)propanenitrile
CID 116541633

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dichloro-2-nitrophenoxy)propanenitrile?
The IUPAC name of 2-(4,5-dichloro-2-nitrophenoxy)propanenitrile (CID 107499788) is 2-(4,5-dichloro-2-nitrophenoxy)propanenitrile.
What is the SMILES notation for 2-(4,5-dichloro-2-nitrophenoxy)propanenitrile?
The canonical SMILES for 2-(4,5-dichloro-2-nitrophenoxy)propanenitrile is CC(C#N)Oc1cc(Cl)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4,5-dichloro-2-nitrophenoxy)propanenitrile?
The InChIKey is XZIPFGHUWJWHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N2O3/c1-5(4-12)16-9-3-7(11)6(10)2-8(9)13(14)15/h2-3,5H,1H3.
What are the key properties of 2-(4,5-dichloro-2-nitrophenoxy)propanenitrile?
2-(4,5-dichloro-2-nitrophenoxy)propanenitrile has a molecular weight of 261.06 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dichloro-2-nitrophenoxy)propanenitrile is sourced from PubChem (CID 107499788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).