2-[(E)-2-nitroethenyl]naphthalene-1,4-dione

C12H7NO4 — CID 10922290

IUPAC2-[(E)-2-nitroethenyl]naphthalene-1,4-dione
SMILESO=C1C=C(/C=C/[N+](=O)[O-])C(=O)c2ccccc21
InChIInChI=1S/C12H7NO4/c14-11-7-8(5-6-13(16)17)12(15)10-4-2-1-3-9(10)11/h1-7H/b6-5+
InChIKeyAAWGYQUYUBWRSC-AATRIKPKSA-N
MW229.19 g/mol
LogP1.78
Rot. Bonds2

About 2-[(E)-2-nitroethenyl]naphthalene-1,4-dione

2-[(E)-2-nitroethenyl]naphthalene-1,4-dione (PubChem CID 10922290) has the molecular formula C12H7NO4 and a molecular weight of 229.19 g/mol. Its IUPAC name is 2-[(E)-2-nitroethenyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[(E)-2-nitroethenyl]naphthalene-1,4-dione
PubChem CID10922290
Molecular FormulaC12H7NO4
Molecular Weight229.19 g/mol
Exact Mass229.04
IUPAC Name2-[(E)-2-nitroethenyl]naphthalene-1,4-dione
SMILESO=C1C=C(/C=C/[N+](=O)[O-])C(=O)c2ccccc21
InChIInChI=1S/C12H7NO4/c14-11-7-8(5-6-13(16)17)12(15)10-4-2-1-3-9(10)11/h1-7H/b6-5+
InChIKeyAAWGYQUYUBWRSC-AATRIKPKSA-N
XLogP1.78
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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

2-[(E)-prop-1-enyl]naphthalene-1,4-dione
CID 139241161
2-[(E)-3-oxo-3-phenylprop-1-enyl]naphthalene-1,4-dione
CID 101464873
1,2-bis(2-nitroethenyl)benzene
CID 154283712
ethyl 3-(1,4-dioxonaphthalen-2-yl)prop-2-enoate
CID 71425400
2-nitroethenylbenzene
CID 7626
[(E)-2-nitroethenyl]benzene
CID 5284459
2-chloronaphthalene-1,4-dione
CID 12503870
anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436
2-methylnaphthalene-1,4-dione
CID 102070817
(1,4-dioxonaphthalen-2-yl) formate
CID 175556159
sodium 3,4-dioxonaphthalen-1-olate
CID 23703978
2-chloronaphthalene-1,4-dione;sulfane
CID 174978325

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-nitroethenyl]naphthalene-1,4-dione?
The IUPAC name of 2-[(E)-2-nitroethenyl]naphthalene-1,4-dione (CID 10922290) is 2-[(E)-2-nitroethenyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-[(E)-2-nitroethenyl]naphthalene-1,4-dione?
The canonical SMILES for 2-[(E)-2-nitroethenyl]naphthalene-1,4-dione is O=C1C=C(/C=C/[N+](=O)[O-])C(=O)c2ccccc21.
What is the InChIKey of 2-[(E)-2-nitroethenyl]naphthalene-1,4-dione?
The InChIKey is AAWGYQUYUBWRSC-AATRIKPKSA-N. The full InChI is InChI=1S/C12H7NO4/c14-11-7-8(5-6-13(16)17)12(15)10-4-2-1-3-9(10)11/h1-7H/b6-5+.
What are the key properties of 2-[(E)-2-nitroethenyl]naphthalene-1,4-dione?
2-[(E)-2-nitroethenyl]naphthalene-1,4-dione has a molecular weight of 229.19 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-nitroethenyl]naphthalene-1,4-dione is sourced from PubChem (CID 10922290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).