2-amino-4-chloro-5-methoxybenzonitrile

C8H7ClN2O — CID 130139412

IUPAC2-amino-4-chloro-5-methoxybenzonitrile
SMILESCOc1cc(C#N)c(N)cc1Cl
InChIInChI=1S/C8H7ClN2O/c1-12-8-2-5(4-10)7(11)3-6(8)9/h2-3H,11H2,1H3
InChIKeyMBTVRFOJMZURLG-UHFFFAOYSA-N
MW182.61 g/mol
LogP1.80
Rot. Bonds1

About 2-amino-4-chloro-5-methoxybenzonitrile

2-amino-4-chloro-5-methoxybenzonitrile (PubChem CID 130139412) has the molecular formula C8H7ClN2O and a molecular weight of 182.61 g/mol. Its IUPAC name is 2-amino-4-chloro-5-methoxybenzonitrile.

Molecular Properties

Compound Name2-amino-4-chloro-5-methoxybenzonitrile
PubChem CID130139412
Molecular FormulaC8H7ClN2O
Molecular Weight182.61 g/mol
Exact Mass182.02
IUPAC Name2-amino-4-chloro-5-methoxybenzonitrile
SMILESCOc1cc(C#N)c(N)cc1Cl
InChIInChI=1S/C8H7ClN2O/c1-12-8-2-5(4-10)7(11)3-6(8)9/h2-3H,11H2,1H3
InChIKeyMBTVRFOJMZURLG-UHFFFAOYSA-N
XLogP1.80
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.61
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-diamino-5-methoxybenzonitrile
CID 171011985
2,5-diamino-4-chlorobenzonitrile
CID 171016548
2-amino-5-iodo-4-methoxybenzonitrile
CID 163342952
2-amino-5-chloro-4-propan-2-yloxybenzonitrile
CID 20506444
5-chloro-4-methoxy-2-propan-2-ylbenzonitrile
CID 117299631
5-chloro-4-methoxy-2-(trifluoromethyl)benzonitrile
CID 117343806
(5-chloro-2,4-dimethoxyphenyl) cyanate
CID 138585802
2-amino-5-(2-chloroacetyl)-4-methoxybenzonitrile
CID 171013240
4-amino-2-methoxy-5-methylbenzonitrile
CID 23068192
5-amino-3-chloro-2-methoxybenzonitrile
CID 131296171
5-amino-2-bromo-4-methoxybenzonitrile
CID 131504972
(2-amino-4-chloro-5-methoxyphenyl)methanol
CID 130139409

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chloro-5-methoxybenzonitrile?
The IUPAC name of 2-amino-4-chloro-5-methoxybenzonitrile (CID 130139412) is 2-amino-4-chloro-5-methoxybenzonitrile.
What is the SMILES notation for 2-amino-4-chloro-5-methoxybenzonitrile?
The canonical SMILES for 2-amino-4-chloro-5-methoxybenzonitrile is COc1cc(C#N)c(N)cc1Cl.
What is the InChIKey of 2-amino-4-chloro-5-methoxybenzonitrile?
The InChIKey is MBTVRFOJMZURLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O/c1-12-8-2-5(4-10)7(11)3-6(8)9/h2-3H,11H2,1H3.
What are the key properties of 2-amino-4-chloro-5-methoxybenzonitrile?
2-amino-4-chloro-5-methoxybenzonitrile has a molecular weight of 182.61 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-chloro-5-methoxybenzonitrile is sourced from PubChem (CID 130139412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).