(5-hydroxy-6-nitrocyclohexa-2,4-dien-1-ylidene)methanone

C7H5NO4 — CID 87485410

IUPAC(5-hydroxy-6-nitrocyclohexa-2,4-dien-1-ylidene)methanone
SMILESO=C=C1C=CC=C(O)C1[N+](=O)[O-]
InChIInChI=1S/C7H5NO4/c9-4-5-2-1-3-6(10)7(5)8(11)12/h1-3,7,10H
InChIKeyNBLDMKATQVWJPB-UHFFFAOYSA-N
MW167.12 g/mol
LogP0.40
Rot. Bonds1

About (5-hydroxy-6-nitrocyclohexa-2,4-dien-1-ylidene)methanone

(5-hydroxy-6-nitrocyclohexa-2,4-dien-1-ylidene)methanone (PubChem CID 87485410) has the molecular formula C7H5NO4 and a molecular weight of 167.12 g/mol. Its IUPAC name is (5-hydroxy-6-nitrocyclohexa-2,4-dien-1-ylidene)methanone.

Molecular Properties

Compound Name(5-hydroxy-6-nitrocyclohexa-2,4-dien-1-ylidene)methanone
PubChem CID87485410
Molecular FormulaC7H5NO4
Molecular Weight167.12 g/mol
Exact Mass167.02
IUPAC Name(5-hydroxy-6-nitrocyclohexa-2,4-dien-1-ylidene)methanone
SMILESO=C=C1C=CC=C(O)C1[N+](=O)[O-]
InChIInChI=1S/C7H5NO4/c9-4-5-2-1-3-6(10)7(5)8(11)12/h1-3,7,10H
InChIKeyNBLDMKATQVWJPB-UHFFFAOYSA-N
XLogP0.40
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.12
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-6-nitrocyclohexa-2,4-dien-1-ylidene)methanone?
The IUPAC name of (5-hydroxy-6-nitrocyclohexa-2,4-dien-1-ylidene)methanone (CID 87485410) is (5-hydroxy-6-nitrocyclohexa-2,4-dien-1-ylidene)methanone.
What is the SMILES notation for (5-hydroxy-6-nitrocyclohexa-2,4-dien-1-ylidene)methanone?
The canonical SMILES for (5-hydroxy-6-nitrocyclohexa-2,4-dien-1-ylidene)methanone is O=C=C1C=CC=C(O)C1[N+](=O)[O-].
What is the InChIKey of (5-hydroxy-6-nitrocyclohexa-2,4-dien-1-ylidene)methanone?
The InChIKey is NBLDMKATQVWJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO4/c9-4-5-2-1-3-6(10)7(5)8(11)12/h1-3,7,10H.
What are the key properties of (5-hydroxy-6-nitrocyclohexa-2,4-dien-1-ylidene)methanone?
(5-hydroxy-6-nitrocyclohexa-2,4-dien-1-ylidene)methanone has a molecular weight of 167.12 g/mol, XLogP of 0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-6-nitrocyclohexa-2,4-dien-1-ylidene)methanone is sourced from PubChem (CID 87485410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).