4-(4-nitronaphthalen-1-yl)oxybutanoic acid

C14H13NO5 — CID 63690121

IUPAC4-(4-nitronaphthalen-1-yl)oxybutanoic acid
SMILESO=C(O)CCCOc1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C14H13NO5/c16-14(17)6-3-9-20-13-8-7-12(15(18)19)10-4-1-2-5-11(10)13/h1-2,4-5,7-8H,3,6,9H2,(H,16,17)
InChIKeyPSPBDBBZWYBJRI-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.99
Rot. Bonds6

About 4-(4-nitronaphthalen-1-yl)oxybutanoic acid

4-(4-nitronaphthalen-1-yl)oxybutanoic acid (PubChem CID 63690121) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is 4-(4-nitronaphthalen-1-yl)oxybutanoic acid.

Molecular Properties

Compound Name4-(4-nitronaphthalen-1-yl)oxybutanoic acid
PubChem CID63690121
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name4-(4-nitronaphthalen-1-yl)oxybutanoic acid
SMILESO=C(O)CCCOc1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C14H13NO5/c16-14(17)6-3-9-20-13-8-7-12(15(18)19)10-4-1-2-5-11(10)13/h1-2,4-5,7-8H,3,6,9H2,(H,16,17)
InChIKeyPSPBDBBZWYBJRI-UHFFFAOYSA-N
XLogP2.99
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.99
H-Bond Donors ≤ 51
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

6-(4-nitronaphthalen-1-yl)oxyhexan-2-one
CID 63691549
1-(3-chloropropoxy)-4-nitronaphthalene
CID 63690142
5-(2-nitrophenoxy)pentanoic acid
CID 28971679
1-(5-chloropentoxy)-4-nitronaphthalene
CID 63690144
2-(4-nitronaphthalen-1-yl)oxyacetamide
CID 55225970
4-(4-chloronaphthalen-1-yl)oxybutanoic acid
CID 43351513
3-(4-nitronaphthalen-1-yl)oxypropanenitrile
CID 63690149
ethane;1-(4-nitronaphthalen-1-yl)oxypropan-2-one
CID 143171180
N-ethyl-3-(4-nitronaphthalen-1-yl)oxypropan-1-amine
CID 63691870
(E)-4-(4-nitronaphthalen-1-yl)oxybut-2-enoic acid
CID 63690278
(2S)-2-(4-nitronaphthalen-1-yl)oxypropanoic acid
CID 98580976
4-(2-nitro-4-propanoylphenoxy)butanoic acid
CID 82064067

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitronaphthalen-1-yl)oxybutanoic acid?
The IUPAC name of 4-(4-nitronaphthalen-1-yl)oxybutanoic acid (CID 63690121) is 4-(4-nitronaphthalen-1-yl)oxybutanoic acid.
What is the SMILES notation for 4-(4-nitronaphthalen-1-yl)oxybutanoic acid?
The canonical SMILES for 4-(4-nitronaphthalen-1-yl)oxybutanoic acid is O=C(O)CCCOc1ccc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of 4-(4-nitronaphthalen-1-yl)oxybutanoic acid?
The InChIKey is PSPBDBBZWYBJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c16-14(17)6-3-9-20-13-8-7-12(15(18)19)10-4-1-2-5-11(10)13/h1-2,4-5,7-8H,3,6,9H2,(H,16,17).
What are the key properties of 4-(4-nitronaphthalen-1-yl)oxybutanoic acid?
4-(4-nitronaphthalen-1-yl)oxybutanoic acid has a molecular weight of 275.26 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitronaphthalen-1-yl)oxybutanoic acid is sourced from PubChem (CID 63690121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).