2-[4-(aminomethyl)-2-nitrophenoxy]acetonitrile

C9H9N3O3 — CID 60879441

IUPAC2-[4-(aminomethyl)-2-nitrophenoxy]acetonitrile
SMILESN#CCOc1ccc(CN)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9N3O3/c10-3-4-15-9-2-1-7(6-11)5-8(9)12(13)14/h1-2,5H,4,6,11H2
InChIKeyPMFTUDYQGOIRCI-UHFFFAOYSA-N
MW207.19 g/mol
LogP0.96
Rot. Bonds4

About 2-[4-(aminomethyl)-2-nitrophenoxy]acetonitrile

2-[4-(aminomethyl)-2-nitrophenoxy]acetonitrile (PubChem CID 60879441) has the molecular formula C9H9N3O3 and a molecular weight of 207.19 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-2-nitrophenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-(aminomethyl)-2-nitrophenoxy]acetonitrile
PubChem CID60879441
Molecular FormulaC9H9N3O3
Molecular Weight207.19 g/mol
Exact Mass207.06
IUPAC Name2-[4-(aminomethyl)-2-nitrophenoxy]acetonitrile
SMILESN#CCOc1ccc(CN)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9N3O3/c10-3-4-15-9-2-1-7(6-11)5-8(9)12(13)14/h1-2,5H,4,6,11H2
InChIKeyPMFTUDYQGOIRCI-UHFFFAOYSA-N
XLogP0.96
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[4-(bromomethyl)-2-nitrophenoxy]acetonitrile
CID 43141647
(4-but-2-ynoxy-3-nitrophenyl)methanamine
CID 62311127
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
[4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methanamine
CID 60877749
[4-(2-bromoprop-2-enoxy)-3-nitrophenyl]methanamine
CID 60879824
2-[4-(aminomethyl)-2-fluorophenoxy]acetonitrile
CID 107686306
[3-nitro-4-(4,4,4-trifluorobutoxy)phenyl]methanamine
CID 115513068
[4-(2-methoxypropoxy)-3-nitrophenyl]methanamine
CID 113382672
[4-[(3,4-difluorophenyl)methoxy]-3-nitrophenyl]methanamine
CID 82918133
[3-nitro-4-(2-propan-2-yloxyethoxy)phenyl]methanamine
CID 54958360
[4-(3-ethoxypropoxy)-3-nitrophenyl]methanamine
CID 65176012
[3-nitro-4-(phenylmethoxymethoxy)phenyl]methanamine
CID 102939411

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-2-nitrophenoxy]acetonitrile?
The IUPAC name of 2-[4-(aminomethyl)-2-nitrophenoxy]acetonitrile (CID 60879441) is 2-[4-(aminomethyl)-2-nitrophenoxy]acetonitrile.
What is the SMILES notation for 2-[4-(aminomethyl)-2-nitrophenoxy]acetonitrile?
The canonical SMILES for 2-[4-(aminomethyl)-2-nitrophenoxy]acetonitrile is N#CCOc1ccc(CN)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(aminomethyl)-2-nitrophenoxy]acetonitrile?
The InChIKey is PMFTUDYQGOIRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3/c10-3-4-15-9-2-1-7(6-11)5-8(9)12(13)14/h1-2,5H,4,6,11H2.
What are the key properties of 2-[4-(aminomethyl)-2-nitrophenoxy]acetonitrile?
2-[4-(aminomethyl)-2-nitrophenoxy]acetonitrile has a molecular weight of 207.19 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-2-nitrophenoxy]acetonitrile is sourced from PubChem (CID 60879441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).