2-[5-(aminomethyl)-2-nitrophenyl]acetonitrile

C9H9N3O2 — CID 82504784

IUPAC2-[5-(aminomethyl)-2-nitrophenyl]acetonitrile
SMILESN#CCc1cc(CN)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H9N3O2/c10-4-3-8-5-7(6-11)1-2-9(8)12(13)14/h1-2,5H,3,6,11H2
InChIKeyXUNDCYRXAQXQII-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.12
Rot. Bonds3

About 2-[5-(aminomethyl)-2-nitrophenyl]acetonitrile

2-[5-(aminomethyl)-2-nitrophenyl]acetonitrile (PubChem CID 82504784) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-2-nitrophenyl]acetonitrile.

Molecular Properties

Compound Name2-[5-(aminomethyl)-2-nitrophenyl]acetonitrile
PubChem CID82504784
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Name2-[5-(aminomethyl)-2-nitrophenyl]acetonitrile
SMILESN#CCc1cc(CN)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H9N3O2/c10-4-3-8-5-7(6-11)1-2-9(8)12(13)14/h1-2,5H,3,6,11H2
InChIKeyXUNDCYRXAQXQII-UHFFFAOYSA-N
XLogP1.12
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.12
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-ethyl-4-nitrophenyl)methanamine
CID 168908904
2-(5-tert-butyl-2-nitrophenyl)acetonitrile
CID 13265166
2-[4-(aminomethyl)-2-nitrophenoxy]acetonitrile
CID 60879441
2-(4-methyl-2-nitrophenyl)acetonitrile
CID 24729525
5-[5-(aminomethyl)-2-nitrophenoxy]pentanenitrile
CID 62116895
2-(2-nitro-5-phenylsulfanylphenyl)acetonitrile
CID 11011052
2-(4,5-dihydroxy-2-nitrophenyl)acetonitrile
CID 10921393
2-(2,4-dinitrophenyl)acetonitrile
CID 5129344
2-[5-(1,3-dioxolan-2-yl)-2-nitrophenyl]acetonitrile
CID 51060011
4-(cyanomethyl)-2-nitrobenzonitrile
CID 164597120
(4-methyl-3-nitrophenyl)methanamine
CID 18468134
N-[4-(aminomethyl)-2-nitrophenyl]formamide
CID 82505373

Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)-2-nitrophenyl]acetonitrile?
The IUPAC name of 2-[5-(aminomethyl)-2-nitrophenyl]acetonitrile (CID 82504784) is 2-[5-(aminomethyl)-2-nitrophenyl]acetonitrile.
What is the SMILES notation for 2-[5-(aminomethyl)-2-nitrophenyl]acetonitrile?
The canonical SMILES for 2-[5-(aminomethyl)-2-nitrophenyl]acetonitrile is N#CCc1cc(CN)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[5-(aminomethyl)-2-nitrophenyl]acetonitrile?
The InChIKey is XUNDCYRXAQXQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c10-4-3-8-5-7(6-11)1-2-9(8)12(13)14/h1-2,5H,3,6,11H2.
What are the key properties of 2-[5-(aminomethyl)-2-nitrophenyl]acetonitrile?
2-[5-(aminomethyl)-2-nitrophenyl]acetonitrile has a molecular weight of 191.19 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aminomethyl)-2-nitrophenyl]acetonitrile is sourced from PubChem (CID 82504784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).