4-(5-chloro-2-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile

C13H16ClN3O3 — CID 62304681

IUPAC4-(5-chloro-2-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile
SMILESCCNC(C)(C#N)CCOc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16ClN3O3/c1-3-16-13(2,9-15)6-7-20-12-8-10(14)4-5-11(12)17(18)19/h4-5,8,16H,3,6-7H2,1-2H3
InChIKeyOFKVDAFALXRTFF-UHFFFAOYSA-N
MW297.74 g/mol
LogP2.91
Rot. Bonds7

About 4-(5-chloro-2-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile

4-(5-chloro-2-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile (PubChem CID 62304681) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is 4-(5-chloro-2-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile.

Molecular Properties

Compound Name4-(5-chloro-2-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile
PubChem CID62304681
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name4-(5-chloro-2-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile
SMILESCCNC(C)(C#N)CCOc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16ClN3O3/c1-3-16-13(2,9-15)6-7-20-12-8-10(14)4-5-11(12)17(18)19/h4-5,8,16H,3,6-7H2,1-2H3
InChIKeyOFKVDAFALXRTFF-UHFFFAOYSA-N
XLogP2.91
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.91
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

N-[2-(5-chloro-2-nitrophenoxy)ethyl]-2-methylpropan-2-amine
CID 55057809
4-(2,6-dibromo-4-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile
CID 62100027
methyl 2-amino-4-(5-chloro-2-nitrophenoxy)-2-methylbutanoate
CID 62305539
6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanenitrile
CID 106710394
4-(2-chloro-6-nitrophenoxy)-2-methyl-2-(propylamino)butanenitrile
CID 107718329
3-(5-chloro-2-nitrophenoxy)-2-methylpropanenitrile
CID 115002720
5-(2-bromo-6-nitrophenoxy)-2-(ethylamino)-2-methylpentanenitrile
CID 81496203
4-(5-chloro-2-nitrophenoxy)butan-2-one
CID 62306218
4-chloro-2-(chloromethoxy)-1-nitrobenzene
CID 79529891
5-[5-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile
CID 65255941
4-chloro-1-nitro-2-(2-phenoxyethoxy)benzene
CID 78976905
9-(5-chloro-2-nitrophenoxy)nonane-1-thiol
CID 105344440

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile?
The IUPAC name of 4-(5-chloro-2-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile (CID 62304681) is 4-(5-chloro-2-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile.
What is the SMILES notation for 4-(5-chloro-2-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile?
The canonical SMILES for 4-(5-chloro-2-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile is CCNC(C)(C#N)CCOc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(5-chloro-2-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile?
The InChIKey is OFKVDAFALXRTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c1-3-16-13(2,9-15)6-7-20-12-8-10(14)4-5-11(12)17(18)19/h4-5,8,16H,3,6-7H2,1-2H3.
What are the key properties of 4-(5-chloro-2-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile?
4-(5-chloro-2-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile has a molecular weight of 297.74 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile is sourced from PubChem (CID 62304681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).