4-(4,5-dichloro-2-nitrophenyl)but-3-enenitrile

C10H6Cl2N2O2 — CID 170800343

IUPAC4-(4,5-dichloro-2-nitrophenyl)but-3-enenitrile
SMILESN#CCC=Cc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H6Cl2N2O2/c11-8-5-7(3-1-2-4-13)10(14(15)16)6-9(8)12/h1,3,5-6H,2H2
InChIKeyXCYBVYQGIQPNGQ-UHFFFAOYSA-N
MW257.08 g/mol
LogP3.83
Rot. Bonds3

About 4-(4,5-dichloro-2-nitrophenyl)but-3-enenitrile

4-(4,5-dichloro-2-nitrophenyl)but-3-enenitrile (PubChem CID 170800343) has the molecular formula C10H6Cl2N2O2 and a molecular weight of 257.08 g/mol. Its IUPAC name is 4-(4,5-dichloro-2-nitrophenyl)but-3-enenitrile.

Molecular Properties

Compound Name4-(4,5-dichloro-2-nitrophenyl)but-3-enenitrile
PubChem CID170800343
Molecular FormulaC10H6Cl2N2O2
Molecular Weight257.08 g/mol
Exact Mass255.98
IUPAC Name4-(4,5-dichloro-2-nitrophenyl)but-3-enenitrile
SMILESN#CCC=Cc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H6Cl2N2O2/c11-8-5-7(3-1-2-4-13)10(14(15)16)6-9(8)12/h1,3,5-6H,2H2
InChIKeyXCYBVYQGIQPNGQ-UHFFFAOYSA-N
XLogP3.83
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4,5-dichloro-2-nitrophenyl)prop-2-en-1-amine
CID 169464149
4-(5-methoxy-2-nitrophenyl)but-3-enenitrile
CID 170800807
4-(4-methoxy-3-nitrophenyl)but-3-enenitrile
CID 170800367
4-(2-methyl-5-nitro-3-pyridinyl)but-3-enenitrile
CID 170800037
4-(2-amino-5-nitro-3-pyridinyl)but-3-enenitrile
CID 170800160
methyl 3-(4,5-dichloro-2-nitrophenyl)prop-2-enoate
CID 54411754
4-chloro-5-nitrobenzene-1,2-dicarbonitrile
CID 18931016
3-(3-cyanoprop-1-enyl)-5-nitrobenzonitrile
CID 170800296
4-(2-methoxy-5-nitro-3-pyridinyl)but-3-enenitrile
CID 170800303
4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-enamide
CID 170798570
(E)-2-(2,5-dichloro-4-nitrophenyl)-N,N-dimethylethenamine
CID 10563333
(4,5-dichloro-2-nitrophenyl) thiocyanate
CID 143031888

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dichloro-2-nitrophenyl)but-3-enenitrile?
The IUPAC name of 4-(4,5-dichloro-2-nitrophenyl)but-3-enenitrile (CID 170800343) is 4-(4,5-dichloro-2-nitrophenyl)but-3-enenitrile.
What is the SMILES notation for 4-(4,5-dichloro-2-nitrophenyl)but-3-enenitrile?
The canonical SMILES for 4-(4,5-dichloro-2-nitrophenyl)but-3-enenitrile is N#CCC=Cc1cc(Cl)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4,5-dichloro-2-nitrophenyl)but-3-enenitrile?
The InChIKey is XCYBVYQGIQPNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2N2O2/c11-8-5-7(3-1-2-4-13)10(14(15)16)6-9(8)12/h1,3,5-6H,2H2.
What are the key properties of 4-(4,5-dichloro-2-nitrophenyl)but-3-enenitrile?
4-(4,5-dichloro-2-nitrophenyl)but-3-enenitrile has a molecular weight of 257.08 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dichloro-2-nitrophenyl)but-3-enenitrile is sourced from PubChem (CID 170800343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).