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

C8H6ClN3O2 — CID 171015807

IUPAC3-(aminomethyl)-5-chloro-2-nitrobenzonitrile
SMILESN#Cc1cc(Cl)cc(CN)c1[N+](=O)[O-]
InChIInChI=1S/C8H6ClN3O2/c9-7-1-5(3-10)8(12(13)14)6(2-7)4-11/h1-2H,3,10H2
InChIKeyUASKVZZOYZPUMK-UHFFFAOYSA-N
MW211.61 g/mol
LogP1.58
Rot. Bonds2

About 3-(aminomethyl)-5-chloro-2-nitrobenzonitrile

3-(aminomethyl)-5-chloro-2-nitrobenzonitrile (PubChem CID 171015807) has the molecular formula C8H6ClN3O2 and a molecular weight of 211.61 g/mol. Its IUPAC name is 3-(aminomethyl)-5-chloro-2-nitrobenzonitrile.

Molecular Properties

Compound Name3-(aminomethyl)-5-chloro-2-nitrobenzonitrile
PubChem CID171015807
Molecular FormulaC8H6ClN3O2
Molecular Weight211.61 g/mol
Exact Mass211.01
IUPAC Name3-(aminomethyl)-5-chloro-2-nitrobenzonitrile
SMILESN#Cc1cc(Cl)cc(CN)c1[N+](=O)[O-]
InChIInChI=1S/C8H6ClN3O2/c9-7-1-5(3-10)8(12(13)14)6(2-7)4-11/h1-2H,3,10H2
InChIKeyUASKVZZOYZPUMK-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

3-(aminomethyl)-2-chloro-5-nitrobenzonitrile
CID 171015341
4-(aminomethyl)-2-chloro-5-nitrobenzonitrile
CID 171015854
5-(aminomethyl)-3-cyano-2-nitrobenzenesulfonyl chloride
CID 131301318
6-(aminomethyl)-2-(difluoromethyl)-3-nitropyridine-4-carbonitrile
CID 130078539
2-(4-chloro-2-cyano-6-nitrophenyl)acetic acid
CID 118828134
2-(aminomethyl)-6-cyano-4-nitrobenzenesulfonyl chloride
CID 131301436
2-(aminomethyl)-5-bromo-4-nitrobenzonitrile
CID 171014839
4-(aminomethyl)-5-bromo-2-nitrobenzonitrile
CID 171014883
2-(aminomethyl)-5-methyl-4-nitrobenzonitrile
CID 171024256
4-(aminomethyl)-3-cyano-2-nitrobenzenesulfonyl chloride
CID 118828721
5-(aminomethyl)-2,4-dichlorobenzonitrile
CID 171012671
3-(bromomethyl)-5-chloro-2-iodobenzonitrile
CID 171012597

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-chloro-2-nitrobenzonitrile?
The IUPAC name of 3-(aminomethyl)-5-chloro-2-nitrobenzonitrile (CID 171015807) is 3-(aminomethyl)-5-chloro-2-nitrobenzonitrile.
What is the SMILES notation for 3-(aminomethyl)-5-chloro-2-nitrobenzonitrile?
The canonical SMILES for 3-(aminomethyl)-5-chloro-2-nitrobenzonitrile is N#Cc1cc(Cl)cc(CN)c1[N+](=O)[O-].
What is the InChIKey of 3-(aminomethyl)-5-chloro-2-nitrobenzonitrile?
The InChIKey is UASKVZZOYZPUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O2/c9-7-1-5(3-10)8(12(13)14)6(2-7)4-11/h1-2H,3,10H2.
What are the key properties of 3-(aminomethyl)-5-chloro-2-nitrobenzonitrile?
3-(aminomethyl)-5-chloro-2-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 3-(aminomethyl)-5-chloro-2-nitrobenzonitrile is sourced from PubChem (CID 171015807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).