2-amino-3-(5-chloro-2-nitrophenoxy)-2-cyclopropylpropanenitrile

C12H12ClN3O3 — CID 63908427

IUPAC2-amino-3-(5-chloro-2-nitrophenoxy)-2-cyclopropylpropanenitrile
SMILESN#CC(N)(COc1cc(Cl)ccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C12H12ClN3O3/c13-9-3-4-10(16(17)18)11(5-9)19-7-12(15,6-14)8-1-2-8/h3-5,8H,1-2,7,15H2
InChIKeyHEPLMUSSJQGYKP-UHFFFAOYSA-N
MW281.70 g/mol
LogP2.26
Rot. Bonds5

About 2-amino-3-(5-chloro-2-nitrophenoxy)-2-cyclopropylpropanenitrile

2-amino-3-(5-chloro-2-nitrophenoxy)-2-cyclopropylpropanenitrile (PubChem CID 63908427) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is 2-amino-3-(5-chloro-2-nitrophenoxy)-2-cyclopropylpropanenitrile.

Molecular Properties

Compound Name2-amino-3-(5-chloro-2-nitrophenoxy)-2-cyclopropylpropanenitrile
PubChem CID63908427
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Name2-amino-3-(5-chloro-2-nitrophenoxy)-2-cyclopropylpropanenitrile
SMILESN#CC(N)(COc1cc(Cl)ccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C12H12ClN3O3/c13-9-3-4-10(16(17)18)11(5-9)19-7-12(15,6-14)8-1-2-8/h3-5,8H,1-2,7,15H2
InChIKeyHEPLMUSSJQGYKP-UHFFFAOYSA-N
XLogP2.26
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 52.26
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-amino-2-cyclopropyl-3-(4-nitrophenoxy)propanenitrile
CID 63907786
2-amino-3-(5-chloro-2-nitrophenoxy)propanenitrile
CID 62306389
3-(5-chloro-2-nitrophenoxy)-2-(cyclopropylamino)propanenitrile
CID 55057857
4-chloro-2-(chloromethoxy)-1-nitrobenzene
CID 79529891
3-(5-chloro-2-nitrophenoxy)-2-methylpropanenitrile
CID 115002720
N-[2-[(5-chloro-2-nitrophenoxy)methyl]prop-2-enyl]cyclopropanamine
CID 103067182
4-(5-chloro-2-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile
CID 62304681
2-amino-2-cyclopropyl-3-[2-(hydroxymethyl)phenoxy]propanenitrile
CID 63906534
3-[2-(5-chloro-2-nitrophenoxy)ethyl]piperidine
CID 62357045
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7851956
(5-chloro-2-nitrophenoxy)cycloheptane
CID 82935207
9-(5-chloro-2-nitrophenoxy)nonane-1-thiol
CID 105344440

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-chloro-2-nitrophenoxy)-2-cyclopropylpropanenitrile?
The IUPAC name of 2-amino-3-(5-chloro-2-nitrophenoxy)-2-cyclopropylpropanenitrile (CID 63908427) is 2-amino-3-(5-chloro-2-nitrophenoxy)-2-cyclopropylpropanenitrile.
What is the SMILES notation for 2-amino-3-(5-chloro-2-nitrophenoxy)-2-cyclopropylpropanenitrile?
The canonical SMILES for 2-amino-3-(5-chloro-2-nitrophenoxy)-2-cyclopropylpropanenitrile is N#CC(N)(COc1cc(Cl)ccc1[N+](=O)[O-])C1CC1.
What is the InChIKey of 2-amino-3-(5-chloro-2-nitrophenoxy)-2-cyclopropylpropanenitrile?
The InChIKey is HEPLMUSSJQGYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c13-9-3-4-10(16(17)18)11(5-9)19-7-12(15,6-14)8-1-2-8/h3-5,8H,1-2,7,15H2.
What are the key properties of 2-amino-3-(5-chloro-2-nitrophenoxy)-2-cyclopropylpropanenitrile?
2-amino-3-(5-chloro-2-nitrophenoxy)-2-cyclopropylpropanenitrile has a molecular weight of 281.70 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-chloro-2-nitrophenoxy)-2-cyclopropylpropanenitrile is sourced from PubChem (CID 63908427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).