2-amino-6-chloro-4-nitrobenzonitrile

C7H4ClN3O2 — CID 171015340

IUPAC2-amino-6-chloro-4-nitrobenzonitrile
SMILESN#Cc1c(N)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C7H4ClN3O2/c8-6-1-4(11(12)13)2-7(10)5(6)3-9/h1-2H,10H2
InChIKeyXPCGWQNQZRUWHQ-UHFFFAOYSA-N
MW197.58 g/mol
LogP1.70
Rot. Bonds1

About 2-amino-6-chloro-4-nitrobenzonitrile

2-amino-6-chloro-4-nitrobenzonitrile (PubChem CID 171015340) has the molecular formula C7H4ClN3O2 and a molecular weight of 197.58 g/mol. Its IUPAC name is 2-amino-6-chloro-4-nitrobenzonitrile.

Molecular Properties

Compound Name2-amino-6-chloro-4-nitrobenzonitrile
PubChem CID171015340
Molecular FormulaC7H4ClN3O2
Molecular Weight197.58 g/mol
Exact Mass197.00
IUPAC Name2-amino-6-chloro-4-nitrobenzonitrile
SMILESN#Cc1c(N)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C7H4ClN3O2/c8-6-1-4(11(12)13)2-7(10)5(6)3-9/h1-2H,10H2
InChIKeyXPCGWQNQZRUWHQ-UHFFFAOYSA-N
XLogP1.70
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.58
LogP ≤ 51.70
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-4-nitrobenzonitrile?
The IUPAC name of 2-amino-6-chloro-4-nitrobenzonitrile (CID 171015340) is 2-amino-6-chloro-4-nitrobenzonitrile.
What is the SMILES notation for 2-amino-6-chloro-4-nitrobenzonitrile?
The canonical SMILES for 2-amino-6-chloro-4-nitrobenzonitrile is N#Cc1c(N)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-amino-6-chloro-4-nitrobenzonitrile?
The InChIKey is XPCGWQNQZRUWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClN3O2/c8-6-1-4(11(12)13)2-7(10)5(6)3-9/h1-2H,10H2.
What are the key properties of 2-amino-6-chloro-4-nitrobenzonitrile?
2-amino-6-chloro-4-nitrobenzonitrile has a molecular weight of 197.58 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-chloro-4-nitrobenzonitrile is sourced from PubChem (CID 171015340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).