3-(3-chlorophenyl)-3-methylcyclopropane-1,1,2,2-tetracarbonitrile

C14H7ClN4 — CID 8610664

IUPAC3-(3-chlorophenyl)-3-methylcyclopropane-1,1,2,2-tetracarbonitrile
SMILESCC1(c2cccc(Cl)c2)C(C#N)(C#N)C1(C#N)C#N
InChIInChI=1S/C14H7ClN4/c1-12(10-3-2-4-11(15)5-10)13(6-16,7-17)14(12,8-18)9-19/h2-5H,1H3
InChIKeyYOPVLNDWPAWEKE-UHFFFAOYSA-N
MW266.69 g/mol
LogP2.68
Rot. Bonds1

About 3-(3-chlorophenyl)-3-methylcyclopropane-1,1,2,2-tetracarbonitrile

3-(3-chlorophenyl)-3-methylcyclopropane-1,1,2,2-tetracarbonitrile (PubChem CID 8610664) has the molecular formula C14H7ClN4 and a molecular weight of 266.69 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-3-methylcyclopropane-1,1,2,2-tetracarbonitrile.

Molecular Properties

Compound Name3-(3-chlorophenyl)-3-methylcyclopropane-1,1,2,2-tetracarbonitrile
PubChem CID8610664
Molecular FormulaC14H7ClN4
Molecular Weight266.69 g/mol
Exact Mass266.04
IUPAC Name3-(3-chlorophenyl)-3-methylcyclopropane-1,1,2,2-tetracarbonitrile
SMILESCC1(c2cccc(Cl)c2)C(C#N)(C#N)C1(C#N)C#N
InChIInChI=1S/C14H7ClN4/c1-12(10-3-2-4-11(15)5-10)13(6-16,7-17)14(12,8-18)9-19/h2-5H,1H3
InChIKeyYOPVLNDWPAWEKE-UHFFFAOYSA-N
XLogP2.68
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.69
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}

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Related Compounds

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CID 171088326
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CID 8610358
1-(3-chlorophenyl)-3-fluoro-3-methylcyclobutan-1-amine
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3-chlorobenzonitrile;1-(3-chlorophenyl)cyclopropan-1-amine;hydrochloride
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CID 63156120
1-[(3-chlorophenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
CID 65392356
2-[1-(3-chlorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile
CID 175435873
3-(3-chloroanilino)-5,5-dimethylthiane-3-carbonitrile
CID 79959016
2-(3-chlorophenyl)-2-methyl-1,3-oxazolidine
CID 117227380
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CID 67301049
1,3-dichlorobenzene;trihydrofluoride
CID 172846672
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CID 122139830

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-3-methylcyclopropane-1,1,2,2-tetracarbonitrile?
The IUPAC name of 3-(3-chlorophenyl)-3-methylcyclopropane-1,1,2,2-tetracarbonitrile (CID 8610664) is 3-(3-chlorophenyl)-3-methylcyclopropane-1,1,2,2-tetracarbonitrile.
What is the SMILES notation for 3-(3-chlorophenyl)-3-methylcyclopropane-1,1,2,2-tetracarbonitrile?
The canonical SMILES for 3-(3-chlorophenyl)-3-methylcyclopropane-1,1,2,2-tetracarbonitrile is CC1(c2cccc(Cl)c2)C(C#N)(C#N)C1(C#N)C#N.
What is the InChIKey of 3-(3-chlorophenyl)-3-methylcyclopropane-1,1,2,2-tetracarbonitrile?
The InChIKey is YOPVLNDWPAWEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClN4/c1-12(10-3-2-4-11(15)5-10)13(6-16,7-17)14(12,8-18)9-19/h2-5H,1H3.
What are the key properties of 3-(3-chlorophenyl)-3-methylcyclopropane-1,1,2,2-tetracarbonitrile?
3-(3-chlorophenyl)-3-methylcyclopropane-1,1,2,2-tetracarbonitrile has a molecular weight of 266.69 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-3-methylcyclopropane-1,1,2,2-tetracarbonitrile is sourced from PubChem (CID 8610664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).