5-chloro-4-methyl-8-nitronaphthalene-1-carbonitrile

C12H7ClN2O2 — CID 10014828

IUPAC5-chloro-4-methyl-8-nitronaphthalene-1-carbonitrile
SMILESCc1ccc(C#N)c2c([N+](=O)[O-])ccc(Cl)c12
InChIInChI=1S/C12H7ClN2O2/c1-7-2-3-8(6-14)12-10(15(16)17)5-4-9(13)11(7)12/h2-5H,1H3
InChIKeyMWCOXUBQODAVRG-UHFFFAOYSA-N
MW246.65 g/mol
LogP3.58
Rot. Bonds1

About 5-chloro-4-methyl-8-nitronaphthalene-1-carbonitrile

5-chloro-4-methyl-8-nitronaphthalene-1-carbonitrile (PubChem CID 10014828) has the molecular formula C12H7ClN2O2 and a molecular weight of 246.65 g/mol. Its IUPAC name is 5-chloro-4-methyl-8-nitronaphthalene-1-carbonitrile.

Molecular Properties

Compound Name5-chloro-4-methyl-8-nitronaphthalene-1-carbonitrile
PubChem CID10014828
Molecular FormulaC12H7ClN2O2
Molecular Weight246.65 g/mol
Exact Mass246.02
IUPAC Name5-chloro-4-methyl-8-nitronaphthalene-1-carbonitrile
SMILESCc1ccc(C#N)c2c([N+](=O)[O-])ccc(Cl)c12
InChIInChI=1S/C12H7ClN2O2/c1-7-2-3-8(6-14)12-10(15(16)17)5-4-9(13)11(7)12/h2-5H,1H3
InChIKeyMWCOXUBQODAVRG-UHFFFAOYSA-N
XLogP3.58
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.65
LogP ≤ 53.58
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

N-(5-cyano-8-methyl-4-nitronaphthalen-1-yl)acetamide
CID 10061609
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2,3-dichloro-4-nitrobenzonitrile
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CID 143546279
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CID 170996014
2-bromo-3-methyl-6-nitrobenzonitrile
CID 131028364
2-(3-chloro-2-methyl-6-nitrophenyl)acetonitrile
CID 130526608
4-chloro-5-nitrobenzene-1,2-dicarbonitrile
CID 18931016
2-chloro-5-nitrobenzonitrile;ethane
CID 142105227
3-iodo-7-nitro-1H-indole-4-carbonitrile
CID 170949476
4-chloro-2-methyl-3,5-dinitrobenzonitrile
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CID 69257904

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-methyl-8-nitronaphthalene-1-carbonitrile?
The IUPAC name of 5-chloro-4-methyl-8-nitronaphthalene-1-carbonitrile (CID 10014828) is 5-chloro-4-methyl-8-nitronaphthalene-1-carbonitrile.
What is the SMILES notation for 5-chloro-4-methyl-8-nitronaphthalene-1-carbonitrile?
The canonical SMILES for 5-chloro-4-methyl-8-nitronaphthalene-1-carbonitrile is Cc1ccc(C#N)c2c([N+](=O)[O-])ccc(Cl)c12.
What is the InChIKey of 5-chloro-4-methyl-8-nitronaphthalene-1-carbonitrile?
The InChIKey is MWCOXUBQODAVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2O2/c1-7-2-3-8(6-14)12-10(15(16)17)5-4-9(13)11(7)12/h2-5H,1H3.
What are the key properties of 5-chloro-4-methyl-8-nitronaphthalene-1-carbonitrile?
5-chloro-4-methyl-8-nitronaphthalene-1-carbonitrile has a molecular weight of 246.65 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-methyl-8-nitronaphthalene-1-carbonitrile is sourced from PubChem (CID 10014828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).