2-amino-3-chloro-5-nitrobenzonitrile;hydrochloride

C7H5Cl2N3O2 — CID 158520022

IUPAC2-amino-3-chloro-5-nitrobenzonitrile;hydrochloride
SMILESCl.N#Cc1cc([N+](=O)[O-])cc(Cl)c1N
InChIInChI=1S/C7H4ClN3O2.ClH/c8-6-2-5(11(12)13)1-4(3-9)7(6)10;/h1-2H,10H2;1H
InChIKeyHMCJHKDIGGBLLJ-UHFFFAOYSA-N
MW234.04 g/mol
LogP2.12
Rot. Bonds1

About 2-amino-3-chloro-5-nitrobenzonitrile;hydrochloride

2-amino-3-chloro-5-nitrobenzonitrile;hydrochloride (PubChem CID 158520022) has the molecular formula C7H5Cl2N3O2 and a molecular weight of 234.04 g/mol. Its IUPAC name is 2-amino-3-chloro-5-nitrobenzonitrile;hydrochloride.

Molecular Properties

Compound Name2-amino-3-chloro-5-nitrobenzonitrile;hydrochloride
PubChem CID158520022
Molecular FormulaC7H5Cl2N3O2
Molecular Weight234.04 g/mol
Exact Mass232.98
IUPAC Name2-amino-3-chloro-5-nitrobenzonitrile;hydrochloride
SMILESCl.N#Cc1cc([N+](=O)[O-])cc(Cl)c1N
InChIInChI=1S/C7H4ClN3O2.ClH/c8-6-2-5(11(12)13)1-4(3-9)7(6)10;/h1-2H,10H2;1H
InChIKeyHMCJHKDIGGBLLJ-UHFFFAOYSA-N
XLogP2.12
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.04
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2,6-dichloro-4-nitroaniline;molecular chlorine
CID 20849384
2-amino-6-chloro-4-nitrobenzonitrile
CID 171015340
2-chloro-3,5-dinitrobenzonitrile
CID 4257451
2-chloro-5-nitrobenzonitrile;ethane
CID 142105227
3-(aminomethyl)-2-chloro-5-nitrobenzonitrile
CID 171015341
2-amino-3-chloro-5-nitrobenzenesulfonyl fluoride
CID 131358722
2-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile
CID 4269103
3,5-dinitrobenzonitrile
CID 20062
2-chloro-3,5-dinitrobenzonitrile;3,5-dinitrobenzonitrile
CID 89389493
5-bromo-2-(2,6-dichloro-4-nitrophenoxy)benzonitrile
CID 114891045
2-cyano-4-nitrophenolate
CID 15373227
sodium 2,6-dichloro-4-nitrophenolate
CID 12589660

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-chloro-5-nitrobenzonitrile;hydrochloride?
The IUPAC name of 2-amino-3-chloro-5-nitrobenzonitrile;hydrochloride (CID 158520022) is 2-amino-3-chloro-5-nitrobenzonitrile;hydrochloride.
What is the SMILES notation for 2-amino-3-chloro-5-nitrobenzonitrile;hydrochloride?
The canonical SMILES for 2-amino-3-chloro-5-nitrobenzonitrile;hydrochloride is Cl.N#Cc1cc([N+](=O)[O-])cc(Cl)c1N.
What is the InChIKey of 2-amino-3-chloro-5-nitrobenzonitrile;hydrochloride?
The InChIKey is HMCJHKDIGGBLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClN3O2.ClH/c8-6-2-5(11(12)13)1-4(3-9)7(6)10;/h1-2H,10H2;1H.
What are the key properties of 2-amino-3-chloro-5-nitrobenzonitrile;hydrochloride?
2-amino-3-chloro-5-nitrobenzonitrile;hydrochloride has a molecular weight of 234.04 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-chloro-5-nitrobenzonitrile;hydrochloride is sourced from PubChem (CID 158520022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).