3-(2-bromo-6-nitrophenoxy)propanenitrile

C9H7BrN2O3 — CID 81499740

IUPAC3-(2-bromo-6-nitrophenoxy)propanenitrile
SMILESN#CCCOc1c(Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C9H7BrN2O3/c10-7-3-1-4-8(12(13)14)9(7)15-6-2-5-11/h1,3-4H,2,6H2
InChIKeyHISJIMYLZBDRMP-UHFFFAOYSA-N
MW271.07 g/mol
LogP2.65
Rot. Bonds4

About 3-(2-bromo-6-nitrophenoxy)propanenitrile

3-(2-bromo-6-nitrophenoxy)propanenitrile (PubChem CID 81499740) has the molecular formula C9H7BrN2O3 and a molecular weight of 271.07 g/mol. Its IUPAC name is 3-(2-bromo-6-nitrophenoxy)propanenitrile.

Molecular Properties

Compound Name3-(2-bromo-6-nitrophenoxy)propanenitrile
PubChem CID81499740
Molecular FormulaC9H7BrN2O3
Molecular Weight271.07 g/mol
Exact Mass269.96
IUPAC Name3-(2-bromo-6-nitrophenoxy)propanenitrile
SMILESN#CCCOc1c(Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C9H7BrN2O3/c10-7-3-1-4-8(12(13)14)9(7)15-6-2-5-11/h1,3-4H,2,6H2
InChIKeyHISJIMYLZBDRMP-UHFFFAOYSA-N
XLogP2.65
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.07
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(2-bromo-6-nitrophenoxy)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-bromo-2-but-3-ynoxy-3-nitrobenzene
CID 81499971
1-bromo-2-(2-chloroethoxy)-3-nitrobenzene
CID 81499939
9-(2-bromo-6-nitrophenoxy)nonane-1-thiol
CID 105344500
5-(2-bromo-6-nitrophenoxy)pentan-1-ol
CID 81499592
3-(4-nitronaphthalen-1-yl)oxypropanenitrile
CID 63690149
5-(2-bromo-6-nitrophenoxy)-2-(ethylamino)-2-methylpentanenitrile
CID 81496203
1-bromo-2-[(2-bromophenyl)methoxy]-3-nitrobenzene
CID 81499450
N-[2-(2-bromo-6-nitrophenoxy)ethyl]cyclopropanamine
CID 81499823
1-bromo-2-(5-chloro-3-methylpentoxy)-3-nitrobenzene
CID 81499560
2-amino-4-(2-bromo-6-nitrophenoxy)butanamide
CID 81499980
tert-butyl 3-(2-bromo-6-nitrophenoxy)propanoate
CID 116659250
5-(2-nitrophenoxy)pentanenitrile
CID 60645555

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-6-nitrophenoxy)propanenitrile?
The IUPAC name of 3-(2-bromo-6-nitrophenoxy)propanenitrile (CID 81499740) is 3-(2-bromo-6-nitrophenoxy)propanenitrile.
What is the SMILES notation for 3-(2-bromo-6-nitrophenoxy)propanenitrile?
The canonical SMILES for 3-(2-bromo-6-nitrophenoxy)propanenitrile is N#CCCOc1c(Br)cccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-bromo-6-nitrophenoxy)propanenitrile?
The InChIKey is HISJIMYLZBDRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O3/c10-7-3-1-4-8(12(13)14)9(7)15-6-2-5-11/h1,3-4H,2,6H2.
What are the key properties of 3-(2-bromo-6-nitrophenoxy)propanenitrile?
3-(2-bromo-6-nitrophenoxy)propanenitrile has a molecular weight of 271.07 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-6-nitrophenoxy)propanenitrile is sourced from PubChem (CID 81499740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).