4-chloro-2-methyl-3,5-dinitrobenzonitrile

C8H4ClN3O4 — CID 20563860

IUPAC4-chloro-2-methyl-3,5-dinitrobenzonitrile
SMILESCc1c(C#N)cc([N+](=O)[O-])c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C8H4ClN3O4/c1-4-5(3-10)2-6(11(13)14)7(9)8(4)12(15)16/h2H,1H3
InChIKeyICEBEFCXCVJODR-UHFFFAOYSA-N
MW241.59 g/mol
LogP2.34
Rot. Bonds2

About 4-chloro-2-methyl-3,5-dinitrobenzonitrile

4-chloro-2-methyl-3,5-dinitrobenzonitrile (PubChem CID 20563860) has the molecular formula C8H4ClN3O4 and a molecular weight of 241.59 g/mol. Its IUPAC name is 4-chloro-2-methyl-3,5-dinitrobenzonitrile.

Molecular Properties

Compound Name4-chloro-2-methyl-3,5-dinitrobenzonitrile
PubChem CID20563860
Molecular FormulaC8H4ClN3O4
Molecular Weight241.59 g/mol
Exact Mass240.99
IUPAC Name4-chloro-2-methyl-3,5-dinitrobenzonitrile
SMILESCc1c(C#N)cc([N+](=O)[O-])c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C8H4ClN3O4/c1-4-5(3-10)2-6(11(13)14)7(9)8(4)12(15)16/h2H,1H3
InChIKeyICEBEFCXCVJODR-UHFFFAOYSA-N
XLogP2.34
TPSA110.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.59
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chloro-2-methyl-4-nitrobenzonitrile
CID 130952472
2,4-dichloro-3-methyl-1,5-dinitrobenzene
CID 619578
4-chloro-5-nitrobenzene-1,2-dicarbonitrile
CID 18931016
2,6-dichloro-3,5-dinitrobenzonitrile
CID 154236492
2-chloro-3,5-dinitrobenzonitrile
CID 4257451
2-methyl-3,5-dinitrobenzonitrile
CID 23009745
5-bromo-2-chloro-3-nitrobenzonitrile
CID 131345438
4-chloro-1,2,3-trimethyl-5-nitrobenzene
CID 162041077
1,2,5-trichloro-4-methyl-3-nitrobenzene
CID 71376791
4-chloro-2-methyl-1,3-dinitro-5-propan-2-ylbenzene
CID 131861051
2,3-dichloro-4-nitrobenzonitrile
CID 18980576
2-chloro-3,5-dinitrobenzonitrile;3,5-dinitrobenzonitrile
CID 89389493

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-3,5-dinitrobenzonitrile?
The IUPAC name of 4-chloro-2-methyl-3,5-dinitrobenzonitrile (CID 20563860) is 4-chloro-2-methyl-3,5-dinitrobenzonitrile.
What is the SMILES notation for 4-chloro-2-methyl-3,5-dinitrobenzonitrile?
The canonical SMILES for 4-chloro-2-methyl-3,5-dinitrobenzonitrile is Cc1c(C#N)cc([N+](=O)[O-])c(Cl)c1[N+](=O)[O-].
What is the InChIKey of 4-chloro-2-methyl-3,5-dinitrobenzonitrile?
The InChIKey is ICEBEFCXCVJODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClN3O4/c1-4-5(3-10)2-6(11(13)14)7(9)8(4)12(15)16/h2H,1H3.
What are the key properties of 4-chloro-2-methyl-3,5-dinitrobenzonitrile?
4-chloro-2-methyl-3,5-dinitrobenzonitrile has a molecular weight of 241.59 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-3,5-dinitrobenzonitrile is sourced from PubChem (CID 20563860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).