4-amino-3-chloro-5-methylbenzonitrile

C8H7ClN2 — CID 2735301

IUPAC4-amino-3-chloro-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(Cl)c1N
InChIInChI=1S/C8H7ClN2/c1-5-2-6(4-10)3-7(9)8(5)11/h2-3H,11H2,1H3
InChIKeyNDTNVCCDQAOBSZ-UHFFFAOYSA-N
MW166.61 g/mol
LogP2.10
Rot. Bonds

About 4-amino-3-chloro-5-methylbenzonitrile

4-amino-3-chloro-5-methylbenzonitrile (PubChem CID 2735301) has the molecular formula C8H7ClN2 and a molecular weight of 166.61 g/mol. Its IUPAC name is 4-amino-3-chloro-5-methylbenzonitrile.

Molecular Properties

Compound Name4-amino-3-chloro-5-methylbenzonitrile
PubChem CID2735301
Molecular FormulaC8H7ClN2
Molecular Weight166.61 g/mol
Exact Mass166.03
IUPAC Name4-amino-3-chloro-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(Cl)c1N
InChIInChI=1S/C8H7ClN2/c1-5-2-6(4-10)3-7(9)8(5)11/h2-3H,11H2,1H3
InChIKeyNDTNVCCDQAOBSZ-UHFFFAOYSA-N
XLogP2.10
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.61
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chloro-5-methylbenzonitrile?
The IUPAC name of 4-amino-3-chloro-5-methylbenzonitrile (CID 2735301) is 4-amino-3-chloro-5-methylbenzonitrile.
What is the SMILES notation for 4-amino-3-chloro-5-methylbenzonitrile?
The canonical SMILES for 4-amino-3-chloro-5-methylbenzonitrile is Cc1cc(C#N)cc(Cl)c1N.
What is the InChIKey of 4-amino-3-chloro-5-methylbenzonitrile?
The InChIKey is NDTNVCCDQAOBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2/c1-5-2-6(4-10)3-7(9)8(5)11/h2-3H,11H2,1H3.
What are the key properties of 4-amino-3-chloro-5-methylbenzonitrile?
4-amino-3-chloro-5-methylbenzonitrile has a molecular weight of 166.61 g/mol, XLogP of 2.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chloro-5-methylbenzonitrile is sourced from PubChem (CID 2735301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).