3-(4-nitronaphthalen-1-yl)oxypropanenitrile

C13H10N2O3 — CID 63690149

IUPAC3-(4-nitronaphthalen-1-yl)oxypropanenitrile
SMILESN#CCCOc1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C13H10N2O3/c14-8-3-9-18-13-7-6-12(15(16)17)10-4-1-2-5-11(10)13/h1-2,4-7H,3,9H2
InChIKeyOZFOUZDZANLVTQ-UHFFFAOYSA-N
MW242.23 g/mol
LogP3.04
Rot. Bonds4

About 3-(4-nitronaphthalen-1-yl)oxypropanenitrile

3-(4-nitronaphthalen-1-yl)oxypropanenitrile (PubChem CID 63690149) has the molecular formula C13H10N2O3 and a molecular weight of 242.23 g/mol. Its IUPAC name is 3-(4-nitronaphthalen-1-yl)oxypropanenitrile.

Molecular Properties

Compound Name3-(4-nitronaphthalen-1-yl)oxypropanenitrile
PubChem CID63690149
Molecular FormulaC13H10N2O3
Molecular Weight242.23 g/mol
Exact Mass242.07
IUPAC Name3-(4-nitronaphthalen-1-yl)oxypropanenitrile
SMILESN#CCCOc1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C13H10N2O3/c14-8-3-9-18-13-7-6-12(15(16)17)10-4-1-2-5-11(10)13/h1-2,4-7H,3,9H2
InChIKeyOZFOUZDZANLVTQ-UHFFFAOYSA-N
XLogP3.04
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 53.04
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'}

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Related Compounds

1-(3-chloropropoxy)-4-nitronaphthalene
CID 63690142
1-(5-chloropentoxy)-4-nitronaphthalene
CID 63690144
5-(2-nitrophenoxy)pentanenitrile
CID 60645555
4-(4-nitronaphthalen-1-yl)oxybutanoic acid
CID 63690121
3-(2-bromo-6-nitrophenoxy)propanenitrile
CID 81499740
N-ethyl-3-(4-nitronaphthalen-1-yl)oxypropan-1-amine
CID 63691870
6-(4-nitronaphthalen-1-yl)oxyhexan-2-one
CID 63691549
3-[2-nitro-4-(trifluoromethyl)phenoxy]propanenitrile
CID 82000446
2-(4-nitronaphthalen-1-yl)oxyacetamide
CID 55225970
ethane;1-(4-nitronaphthalen-1-yl)oxypropan-2-one
CID 143171180
4-[2-(4-nitronaphthalen-1-yl)oxyethyl]morpholine
CID 11991204
(E)-4-(4-nitronaphthalen-1-yl)oxybut-2-enoic acid
CID 63690278

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitronaphthalen-1-yl)oxypropanenitrile?
The IUPAC name of 3-(4-nitronaphthalen-1-yl)oxypropanenitrile (CID 63690149) is 3-(4-nitronaphthalen-1-yl)oxypropanenitrile.
What is the SMILES notation for 3-(4-nitronaphthalen-1-yl)oxypropanenitrile?
The canonical SMILES for 3-(4-nitronaphthalen-1-yl)oxypropanenitrile is N#CCCOc1ccc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of 3-(4-nitronaphthalen-1-yl)oxypropanenitrile?
The InChIKey is OZFOUZDZANLVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3/c14-8-3-9-18-13-7-6-12(15(16)17)10-4-1-2-5-11(10)13/h1-2,4-7H,3,9H2.
What are the key properties of 3-(4-nitronaphthalen-1-yl)oxypropanenitrile?
3-(4-nitronaphthalen-1-yl)oxypropanenitrile has a molecular weight of 242.23 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitronaphthalen-1-yl)oxypropanenitrile is sourced from PubChem (CID 63690149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).