3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enenitrile

C9H6ClN3O2 — CID 169483962

IUPAC3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enenitrile
SMILESN#CC=Cc1cc(Cl)cc([N+](=O)[O-])c1N
InChIInChI=1S/C9H6ClN3O2/c10-7-4-6(2-1-3-11)9(12)8(5-7)13(14)15/h1-2,4-5H,12H2
InChIKeyAKLHYFZQFQIQQS-UHFFFAOYSA-N
MW223.62 g/mol
LogP2.37
Rot. Bonds2

About 3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enenitrile

3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enenitrile (PubChem CID 169483962) has the molecular formula C9H6ClN3O2 and a molecular weight of 223.62 g/mol. Its IUPAC name is 3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enenitrile
PubChem CID169483962
Molecular FormulaC9H6ClN3O2
Molecular Weight223.62 g/mol
Exact Mass223.01
IUPAC Name3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enenitrile
SMILESN#CC=Cc1cc(Cl)cc([N+](=O)[O-])c1N
InChIInChI=1S/C9H6ClN3O2/c10-7-4-6(2-1-3-11)9(12)8(5-7)13(14)15/h1-2,4-5H,12H2
InChIKeyAKLHYFZQFQIQQS-UHFFFAOYSA-N
XLogP2.37
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.62
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-amino-5-chloro-3-nitrophenyl)but-3-enal
CID 170482446
4-chloro-2-(4-chlorobut-1-enyl)-6-nitroaniline
CID 170499727
S-[3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enyl] ethanethioate
CID 169457809
(E)-3-(2,5-difluoro-4-nitrophenyl)prop-2-enenitrile
CID 142393352
S-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-enyl] ethanethioate
CID 170480717
(Z)-3-chloro-3-(4-chloro-2-nitrophenyl)prop-2-enenitrile
CID 43155408
3-(4-acetyl-2-nitrophenyl)prop-2-enenitrile
CID 169484244
4-chloro-2,6-dinitrophenolate
CID 36690453
ethyl 4-(2-cyanoethenyl)-3-nitrobenzoate
CID 169484305
methyl 3-(2-cyanoethenyl)-4-nitrobenzoate
CID 75108336
methyl 4-(2-cyanoethenyl)-3-nitrobenzoate
CID 75108335
4-chloro-2-(2-chloroethoxy)-6-nitroaniline
CID 11357167

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of 3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enenitrile (CID 169483962) is 3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for 3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enenitrile is N#CC=Cc1cc(Cl)cc([N+](=O)[O-])c1N.
What is the InChIKey of 3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enenitrile?
The InChIKey is AKLHYFZQFQIQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O2/c10-7-4-6(2-1-3-11)9(12)8(5-7)13(14)15/h1-2,4-5H,12H2.
What are the key properties of 3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enenitrile?
3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enenitrile has a molecular weight of 223.62 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 169483962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).