(4-hydroxy-7-nitronaphthalen-1-yl) prop-2-enoate

C13H9NO5 — CID 25193193

IUPAC(4-hydroxy-7-nitronaphthalen-1-yl) prop-2-enoate
SMILESC=CC(=O)Oc1ccc(O)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C13H9NO5/c1-2-13(16)19-12-6-5-11(15)9-4-3-8(14(17)18)7-10(9)12/h2-7,15H,1H2
InChIKeyJMJDHWISPONJCP-UHFFFAOYSA-N
MW259.22 g/mol
LogP2.55
Rot. Bonds3

About (4-hydroxy-7-nitronaphthalen-1-yl) prop-2-enoate

(4-hydroxy-7-nitronaphthalen-1-yl) prop-2-enoate (PubChem CID 25193193) has the molecular formula C13H9NO5 and a molecular weight of 259.22 g/mol. Its IUPAC name is (4-hydroxy-7-nitronaphthalen-1-yl) prop-2-enoate.

Molecular Properties

Compound Name(4-hydroxy-7-nitronaphthalen-1-yl) prop-2-enoate
PubChem CID25193193
Molecular FormulaC13H9NO5
Molecular Weight259.22 g/mol
Exact Mass259.05
IUPAC Name(4-hydroxy-7-nitronaphthalen-1-yl) prop-2-enoate
SMILESC=CC(=O)Oc1ccc(O)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C13H9NO5/c1-2-13(16)19-12-6-5-11(15)9-4-3-8(14(17)18)7-10(9)12/h2-7,15H,1H2
InChIKeyJMJDHWISPONJCP-UHFFFAOYSA-N
XLogP2.55
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-nitro-4-(3-nitro-4-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 102248279
[2-(4-nitrobenzoyl)phenyl] prop-2-enoate
CID 151855103
(3-methyl-5-nitrophenyl) prop-2-enoate
CID 139661084
(4-methoxy-3-nitrophenyl) prop-2-enoate
CID 139661081
(7-chloro-3-hydroxy-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 163406551
1-(2-chloro-5-nitrophenyl)prop-2-en-1-one
CID 157321447
(2-formyl-4-nitrophenyl) (E)-3-phenylprop-2-enoate
CID 6231337
ethane;2-methoxy-4-nitrophenol
CID 91188946
methyl N-[(2-hydroxy-5-nitrophenyl)methylideneamino]carbamate
CID 3681346
(2-formyl-5-nitrophenyl) hypobromite
CID 174599532
sodium;hydride;2-methoxy-5-nitrophenol
CID 173002361
4-hydroxy-6-nitronaphthalene-2-carboxylic acid
CID 12788607

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-7-nitronaphthalen-1-yl) prop-2-enoate?
The IUPAC name of (4-hydroxy-7-nitronaphthalen-1-yl) prop-2-enoate (CID 25193193) is (4-hydroxy-7-nitronaphthalen-1-yl) prop-2-enoate.
What is the SMILES notation for (4-hydroxy-7-nitronaphthalen-1-yl) prop-2-enoate?
The canonical SMILES for (4-hydroxy-7-nitronaphthalen-1-yl) prop-2-enoate is C=CC(=O)Oc1ccc(O)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of (4-hydroxy-7-nitronaphthalen-1-yl) prop-2-enoate?
The InChIKey is JMJDHWISPONJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO5/c1-2-13(16)19-12-6-5-11(15)9-4-3-8(14(17)18)7-10(9)12/h2-7,15H,1H2.
What are the key properties of (4-hydroxy-7-nitronaphthalen-1-yl) prop-2-enoate?
(4-hydroxy-7-nitronaphthalen-1-yl) prop-2-enoate has a molecular weight of 259.22 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-7-nitronaphthalen-1-yl) prop-2-enoate is sourced from PubChem (CID 25193193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).