4-(aminomethyl)-2-chloro-5-nitrobenzonitrile

C8H6ClN3O2 — CID 171015854

IUPAC4-(aminomethyl)-2-chloro-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])c(CN)cc1Cl
InChIInChI=1S/C8H6ClN3O2/c9-7-1-6(4-11)8(12(13)14)2-5(7)3-10/h1-2H,4,11H2
InChIKeyHKGBBEWOEYZJES-UHFFFAOYSA-N
MW211.61 g/mol
LogP1.58
Rot. Bonds2

About 4-(aminomethyl)-2-chloro-5-nitrobenzonitrile

4-(aminomethyl)-2-chloro-5-nitrobenzonitrile (PubChem CID 171015854) has the molecular formula C8H6ClN3O2 and a molecular weight of 211.61 g/mol. Its IUPAC name is 4-(aminomethyl)-2-chloro-5-nitrobenzonitrile.

Molecular Properties

Compound Name4-(aminomethyl)-2-chloro-5-nitrobenzonitrile
PubChem CID171015854
Molecular FormulaC8H6ClN3O2
Molecular Weight211.61 g/mol
Exact Mass211.01
IUPAC Name4-(aminomethyl)-2-chloro-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])c(CN)cc1Cl
InChIInChI=1S/C8H6ClN3O2/c9-7-1-6(4-11)8(12(13)14)2-5(7)3-10/h1-2H,4,11H2
InChIKeyHKGBBEWOEYZJES-UHFFFAOYSA-N
XLogP1.58
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.61
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-nitrobenzene-1,2-dicarbonitrile
CID 18931016
5-(aminomethyl)-2,4-dichlorobenzonitrile
CID 171012671
3-(aminomethyl)-5-chloro-2-nitrobenzonitrile
CID 171015807
3-(aminomethyl)-2-chloro-5-nitrobenzonitrile
CID 171015341
2-(aminomethyl)-5-bromo-4-nitrobenzonitrile
CID 171014839
4-(aminomethyl)-5-bromo-2-nitrobenzonitrile
CID 171014883
2-(aminomethyl)-5-methyl-4-nitrobenzonitrile
CID 171024256
methyl 4-(aminomethyl)-2-cyano-5-nitrobenzoate
CID 134645619
2-chloro-4-(2-methylpropoxy)-5-nitrobenzonitrile
CID 112756923
(2-chloro-5-iodo-4-nitrophenyl)methanamine
CID 171020858
(2-chloro-4-iodo-5-nitrophenyl)methanamine
CID 171020643
5-acetyl-2-chloro-4-nitrobenzonitrile
CID 171005197

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-chloro-5-nitrobenzonitrile?
The IUPAC name of 4-(aminomethyl)-2-chloro-5-nitrobenzonitrile (CID 171015854) is 4-(aminomethyl)-2-chloro-5-nitrobenzonitrile.
What is the SMILES notation for 4-(aminomethyl)-2-chloro-5-nitrobenzonitrile?
The canonical SMILES for 4-(aminomethyl)-2-chloro-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])c(CN)cc1Cl.
What is the InChIKey of 4-(aminomethyl)-2-chloro-5-nitrobenzonitrile?
The InChIKey is HKGBBEWOEYZJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O2/c9-7-1-6(4-11)8(12(13)14)2-5(7)3-10/h1-2H,4,11H2.
What are the key properties of 4-(aminomethyl)-2-chloro-5-nitrobenzonitrile?
4-(aminomethyl)-2-chloro-5-nitrobenzonitrile has a molecular weight of 211.61 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-chloro-5-nitrobenzonitrile is sourced from PubChem (CID 171015854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).