(E)-4-(4-nitronaphthalen-1-yl)oxybut-2-enoic acid

C14H11NO5 — CID 63690278

IUPAC(E)-4-(4-nitronaphthalen-1-yl)oxybut-2-enoic acid
SMILESO=C(O)/C=C/COc1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C14H11NO5/c16-14(17)6-3-9-20-13-8-7-12(15(18)19)10-4-1-2-5-11(10)13/h1-8H,9H2,(H,16,17)/b6-3+
InChIKeyRXGKLGNEZIEBST-ZZXKWVIFSA-N
MW273.24 g/mol
LogP2.77
Rot. Bonds5

About (E)-4-(4-nitronaphthalen-1-yl)oxybut-2-enoic acid

(E)-4-(4-nitronaphthalen-1-yl)oxybut-2-enoic acid (PubChem CID 63690278) has the molecular formula C14H11NO5 and a molecular weight of 273.24 g/mol. Its IUPAC name is (E)-4-(4-nitronaphthalen-1-yl)oxybut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-nitronaphthalen-1-yl)oxybut-2-enoic acid
PubChem CID63690278
Molecular FormulaC14H11NO5
Molecular Weight273.24 g/mol
Exact Mass273.06
IUPAC Name(E)-4-(4-nitronaphthalen-1-yl)oxybut-2-enoic acid
SMILESO=C(O)/C=C/COc1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C14H11NO5/c16-14(17)6-3-9-20-13-8-7-12(15(18)19)10-4-1-2-5-11(10)13/h1-8H,9H2,(H,16,17)/b6-3+
InChIKeyRXGKLGNEZIEBST-ZZXKWVIFSA-N
XLogP2.77
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

4-(4-nitronaphthalen-1-yl)oxybutanoic acid
CID 63690121
2-(4-nitronaphthalen-1-yl)oxyacetamide
CID 55225970
(2S)-2-(4-nitronaphthalen-1-yl)oxypropanoic acid
CID 98580976
ethane;1-(4-nitronaphthalen-1-yl)oxypropan-2-one
CID 143171180
4-(2,5-dimethyl-4-nitrophenoxy)but-2-enoic acid
CID 76987974
1-(3-chloropropoxy)-4-nitronaphthalene
CID 63690142
4-(2-bromo-4-nitrophenoxy)but-2-enoic acid
CID 175545802
6-(4-nitronaphthalen-1-yl)oxyhexan-2-one
CID 63691549
(E)-4-[2-(hydroxymethyl)phenoxy]but-2-enoic acid
CID 63653773
1-(5-chloropentoxy)-4-nitronaphthalene
CID 63690144
ethyl 2-fluoro-2-(4-nitronaphthalen-1-yl)oxyacetate
CID 79356668
3-(4-nitronaphthalen-1-yl)oxypropanenitrile
CID 63690149

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-nitronaphthalen-1-yl)oxybut-2-enoic acid?
The IUPAC name of (E)-4-(4-nitronaphthalen-1-yl)oxybut-2-enoic acid (CID 63690278) is (E)-4-(4-nitronaphthalen-1-yl)oxybut-2-enoic acid.
What is the SMILES notation for (E)-4-(4-nitronaphthalen-1-yl)oxybut-2-enoic acid?
The canonical SMILES for (E)-4-(4-nitronaphthalen-1-yl)oxybut-2-enoic acid is O=C(O)/C=C/COc1ccc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of (E)-4-(4-nitronaphthalen-1-yl)oxybut-2-enoic acid?
The InChIKey is RXGKLGNEZIEBST-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H11NO5/c16-14(17)6-3-9-20-13-8-7-12(15(18)19)10-4-1-2-5-11(10)13/h1-8H,9H2,(H,16,17)/b6-3+.
What are the key properties of (E)-4-(4-nitronaphthalen-1-yl)oxybut-2-enoic acid?
(E)-4-(4-nitronaphthalen-1-yl)oxybut-2-enoic acid has a molecular weight of 273.24 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-nitronaphthalen-1-yl)oxybut-2-enoic acid is sourced from PubChem (CID 63690278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).