3-(2-bromo-5-nitrophenoxy)-2-cyclopropyl-2-(ethylamino)propanenitrile

C14H16BrN3O3 — CID 103012184

IUPAC3-(2-bromo-5-nitrophenoxy)-2-cyclopropyl-2-(ethylamino)propanenitrile
SMILESCCNC(C#N)(COc1cc([N+](=O)[O-])ccc1Br)C1CC1
InChIInChI=1S/C14H16BrN3O3/c1-2-17-14(8-16,10-3-4-10)9-21-13-7-11(18(19)20)5-6-12(13)15/h5-7,10,17H,2-4,9H2,1H3
InChIKeyBVBPKIXOUPOLBC-UHFFFAOYSA-N
MW354.20 g/mol
LogP3.02
Rot. Bonds7

About 3-(2-bromo-5-nitrophenoxy)-2-cyclopropyl-2-(ethylamino)propanenitrile

3-(2-bromo-5-nitrophenoxy)-2-cyclopropyl-2-(ethylamino)propanenitrile (PubChem CID 103012184) has the molecular formula C14H16BrN3O3 and a molecular weight of 354.20 g/mol. Its IUPAC name is 3-(2-bromo-5-nitrophenoxy)-2-cyclopropyl-2-(ethylamino)propanenitrile.

Molecular Properties

Compound Name3-(2-bromo-5-nitrophenoxy)-2-cyclopropyl-2-(ethylamino)propanenitrile
PubChem CID103012184
Molecular FormulaC14H16BrN3O3
Molecular Weight354.20 g/mol
Exact Mass353.04
IUPAC Name3-(2-bromo-5-nitrophenoxy)-2-cyclopropyl-2-(ethylamino)propanenitrile
SMILESCCNC(C#N)(COc1cc([N+](=O)[O-])ccc1Br)C1CC1
InChIInChI=1S/C14H16BrN3O3/c1-2-17-14(8-16,10-3-4-10)9-21-13-7-11(18(19)20)5-6-12(13)15/h5-7,10,17H,2-4,9H2,1H3
InChIKeyBVBPKIXOUPOLBC-UHFFFAOYSA-N
XLogP3.02
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 53.02
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

3-(2-bromo-5-nitrophenoxy)-2-cyclopropyl-2-(methylamino)propanoic acid
CID 103012475
1-(2-bromo-5-nitrophenoxy)-2-methylpropan-2-ol
CID 102977775
2-(2-bromo-5-nitrophenoxy)-1-cyclopropylethanone
CID 102975123
3-(3-bromo-5-nitrophenoxy)-2-cyclopropyl-2-(methylamino)propanenitrile
CID 103589353
3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid
CID 103012238
4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylpentanenitrile
CID 103012164
1-bromo-2-(2-methylidenebutoxy)-4-nitrobenzene
CID 102975219
2-amino-5-(2-bromo-5-nitrophenoxy)-2-ethylpentanenitrile
CID 106804959
4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylbutanoic acid
CID 103012700
3-(2-bromo-5-nitrophenoxy)-N-ethylcyclobutan-1-amine
CID 103013152
1-bromo-2-[(4-ethylphenyl)methoxy]-4-nitrobenzene
CID 103013501
2-(2-bromo-5-nitrophenoxy)-N-prop-2-ynylacetamide
CID 102975254

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-nitrophenoxy)-2-cyclopropyl-2-(ethylamino)propanenitrile?
The IUPAC name of 3-(2-bromo-5-nitrophenoxy)-2-cyclopropyl-2-(ethylamino)propanenitrile (CID 103012184) is 3-(2-bromo-5-nitrophenoxy)-2-cyclopropyl-2-(ethylamino)propanenitrile.
What is the SMILES notation for 3-(2-bromo-5-nitrophenoxy)-2-cyclopropyl-2-(ethylamino)propanenitrile?
The canonical SMILES for 3-(2-bromo-5-nitrophenoxy)-2-cyclopropyl-2-(ethylamino)propanenitrile is CCNC(C#N)(COc1cc([N+](=O)[O-])ccc1Br)C1CC1.
What is the InChIKey of 3-(2-bromo-5-nitrophenoxy)-2-cyclopropyl-2-(ethylamino)propanenitrile?
The InChIKey is BVBPKIXOUPOLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O3/c1-2-17-14(8-16,10-3-4-10)9-21-13-7-11(18(19)20)5-6-12(13)15/h5-7,10,17H,2-4,9H2,1H3.
What are the key properties of 3-(2-bromo-5-nitrophenoxy)-2-cyclopropyl-2-(ethylamino)propanenitrile?
3-(2-bromo-5-nitrophenoxy)-2-cyclopropyl-2-(ethylamino)propanenitrile has a molecular weight of 354.20 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-nitrophenoxy)-2-cyclopropyl-2-(ethylamino)propanenitrile is sourced from PubChem (CID 103012184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).