2-chloro-4-[(1-methylcyclopropyl)methylamino]benzonitrile

C12H13ClN2 — CID 103725007

IUPAC2-chloro-4-[(1-methylcyclopropyl)methylamino]benzonitrile
SMILESCC1(CNc2ccc(C#N)c(Cl)c2)CC1
InChIInChI=1S/C12H13ClN2/c1-12(4-5-12)8-15-10-3-2-9(7-14)11(13)6-10/h2-3,6,15H,4-5,8H2,1H3
InChIKeyQENMGVLOBPRZIO-UHFFFAOYSA-N
MW220.70 g/mol
LogP3.42
Rot. Bonds3

About 2-chloro-4-[(1-methylcyclopropyl)methylamino]benzonitrile

2-chloro-4-[(1-methylcyclopropyl)methylamino]benzonitrile (PubChem CID 103725007) has the molecular formula C12H13ClN2 and a molecular weight of 220.70 g/mol. Its IUPAC name is 2-chloro-4-[(1-methylcyclopropyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(1-methylcyclopropyl)methylamino]benzonitrile
PubChem CID103725007
Molecular FormulaC12H13ClN2
Molecular Weight220.70 g/mol
Exact Mass220.08
IUPAC Name2-chloro-4-[(1-methylcyclopropyl)methylamino]benzonitrile
SMILESCC1(CNc2ccc(C#N)c(Cl)c2)CC1
InChIInChI=1S/C12H13ClN2/c1-12(4-5-12)8-15-10-3-2-9(7-14)11(13)6-10/h2-3,6,15H,4-5,8H2,1H3
InChIKeyQENMGVLOBPRZIO-UHFFFAOYSA-N
XLogP3.42
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1-methylcyclopropyl)methylamino]benzonitrile?
The IUPAC name of 2-chloro-4-[(1-methylcyclopropyl)methylamino]benzonitrile (CID 103725007) is 2-chloro-4-[(1-methylcyclopropyl)methylamino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(1-methylcyclopropyl)methylamino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(1-methylcyclopropyl)methylamino]benzonitrile is CC1(CNc2ccc(C#N)c(Cl)c2)CC1.
What is the InChIKey of 2-chloro-4-[(1-methylcyclopropyl)methylamino]benzonitrile?
The InChIKey is QENMGVLOBPRZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2/c1-12(4-5-12)8-15-10-3-2-9(7-14)11(13)6-10/h2-3,6,15H,4-5,8H2,1H3.
What are the key properties of 2-chloro-4-[(1-methylcyclopropyl)methylamino]benzonitrile?
2-chloro-4-[(1-methylcyclopropyl)methylamino]benzonitrile has a molecular weight of 220.70 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1-methylcyclopropyl)methylamino]benzonitrile is sourced from PubChem (CID 103725007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).