(E)-3-(3-nitronaphthalen-2-yl)prop-2-enoic acid

C13H9NO4 — CID 58683730

IUPAC(E)-3-(3-nitronaphthalen-2-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc2ccccc2cc1[N+](=O)[O-]
InChIInChI=1S/C13H9NO4/c15-13(16)6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(17)18/h1-8H,(H,15,16)/b6-5+
InChIKeyYEIKYRLICMSGKP-AATRIKPKSA-N
MW243.22 g/mol
LogP2.85
Rot. Bonds3

About (E)-3-(3-nitronaphthalen-2-yl)prop-2-enoic acid

(E)-3-(3-nitronaphthalen-2-yl)prop-2-enoic acid (PubChem CID 58683730) has the molecular formula C13H9NO4 and a molecular weight of 243.22 g/mol. Its IUPAC name is (E)-3-(3-nitronaphthalen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-nitronaphthalen-2-yl)prop-2-enoic acid
PubChem CID58683730
Molecular FormulaC13H9NO4
Molecular Weight243.22 g/mol
Exact Mass243.05
IUPAC Name(E)-3-(3-nitronaphthalen-2-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc2ccccc2cc1[N+](=O)[O-]
InChIInChI=1S/C13H9NO4/c15-13(16)6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(17)18/h1-8H,(H,15,16)/b6-5+
InChIKeyYEIKYRLICMSGKP-AATRIKPKSA-N
XLogP2.85
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-(6-nitro-2-oxo-1H-quinolin-7-yl)prop-2-enoic acid
CID 2749819
3-nitronaphthalene-2-carbaldehyde
CID 12069028
3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
CID 602317
(E)-3-[4,5-bis(hydroxymethyl)-2-nitrophenyl]prop-2-enoic acid
CID 59584488
(Z)-3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
CID 97115039
3-(2-hydroxy-3-nitrophenyl)prop-2-enoic acid
CID 53401649
(E)-3-(4-cyano-5-formyl-2-nitrophenyl)prop-2-enoic acid
CID 171018271
3-(2,4-dimethyl-5-nitrophenyl)prop-2-enoic acid
CID 169460858
(2Z,4Z)-5-(2-nitrophenyl)penta-2,4-dienoic acid
CID 92533335
3-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 154391342
2,3-dinitrohexacene
CID 101108857
3-(6-nitro-3H-1,2-benzodioxol-5-yl)prop-2-enoic acid
CID 173454604

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-nitronaphthalen-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-nitronaphthalen-2-yl)prop-2-enoic acid (CID 58683730) is (E)-3-(3-nitronaphthalen-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-nitronaphthalen-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-nitronaphthalen-2-yl)prop-2-enoic acid is O=C(O)/C=C/c1cc2ccccc2cc1[N+](=O)[O-].
What is the InChIKey of (E)-3-(3-nitronaphthalen-2-yl)prop-2-enoic acid?
The InChIKey is YEIKYRLICMSGKP-AATRIKPKSA-N. The full InChI is InChI=1S/C13H9NO4/c15-13(16)6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(17)18/h1-8H,(H,15,16)/b6-5+.
What are the key properties of (E)-3-(3-nitronaphthalen-2-yl)prop-2-enoic acid?
(E)-3-(3-nitronaphthalen-2-yl)prop-2-enoic acid has a molecular weight of 243.22 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-nitronaphthalen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 58683730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).