(E)-3-(4-amino-3-chloro-5-methylphenyl)prop-2-enenitrile

C10H9ClN2 — CID 90134216

IUPAC(E)-3-(4-amino-3-chloro-5-methylphenyl)prop-2-enenitrile
SMILESCc1cc(/C=C/C#N)cc(Cl)c1N
InChIInChI=1S/C10H9ClN2/c1-7-5-8(3-2-4-12)6-9(11)10(7)13/h2-3,5-6H,13H2,1H3/b3-2+
InChIKeyPJTZRNMKVHSBQV-NSCUHMNNSA-N
MW192.65 g/mol
LogP2.77
Rot. Bonds1

About (E)-3-(4-amino-3-chloro-5-methylphenyl)prop-2-enenitrile

(E)-3-(4-amino-3-chloro-5-methylphenyl)prop-2-enenitrile (PubChem CID 90134216) has the molecular formula C10H9ClN2 and a molecular weight of 192.65 g/mol. Its IUPAC name is (E)-3-(4-amino-3-chloro-5-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-amino-3-chloro-5-methylphenyl)prop-2-enenitrile
PubChem CID90134216
Molecular FormulaC10H9ClN2
Molecular Weight192.65 g/mol
Exact Mass192.05
IUPAC Name(E)-3-(4-amino-3-chloro-5-methylphenyl)prop-2-enenitrile
SMILESCc1cc(/C=C/C#N)cc(Cl)c1N
InChIInChI=1S/C10H9ClN2/c1-7-5-8(3-2-4-12)6-9(11)10(7)13/h2-3,5-6H,13H2,1H3/b3-2+
InChIKeyPJTZRNMKVHSBQV-NSCUHMNNSA-N
XLogP2.77
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.65
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-amino-3-chloro-5-methylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-amino-3-chloro-5-methylphenyl)prop-2-enenitrile (CID 90134216) is (E)-3-(4-amino-3-chloro-5-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-amino-3-chloro-5-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-amino-3-chloro-5-methylphenyl)prop-2-enenitrile is Cc1cc(/C=C/C#N)cc(Cl)c1N.
What is the InChIKey of (E)-3-(4-amino-3-chloro-5-methylphenyl)prop-2-enenitrile?
The InChIKey is PJTZRNMKVHSBQV-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H9ClN2/c1-7-5-8(3-2-4-12)6-9(11)10(7)13/h2-3,5-6H,13H2,1H3/b3-2+.
What are the key properties of (E)-3-(4-amino-3-chloro-5-methylphenyl)prop-2-enenitrile?
(E)-3-(4-amino-3-chloro-5-methylphenyl)prop-2-enenitrile has a molecular weight of 192.65 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-amino-3-chloro-5-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 90134216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).