2-phenanthren-1-ylcyclohexa-2,5-diene-1,4-dione;hydrate

C20H14O3 — CID 175130283

IUPAC2-phenanthren-1-ylcyclohexa-2,5-diene-1,4-dione;hydrate
SMILESO.O=C1C=CC(=O)C(c2cccc3c2ccc2ccccc23)=C1
InChIInChI=1S/C20H12O2.H2O/c21-14-9-11-20(22)19(12-14)17-7-3-6-16-15-5-2-1-4-13(15)8-10-18(16)17;/h1-12H;1H2
InChIKeyKOAASDZBTPWGHV-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.26
Rot. Bonds1

About 2-phenanthren-1-ylcyclohexa-2,5-diene-1,4-dione;hydrate

2-phenanthren-1-ylcyclohexa-2,5-diene-1,4-dione;hydrate (PubChem CID 175130283) has the molecular formula C20H14O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-phenanthren-1-ylcyclohexa-2,5-diene-1,4-dione;hydrate.

Molecular Properties

Compound Name2-phenanthren-1-ylcyclohexa-2,5-diene-1,4-dione;hydrate
PubChem CID175130283
Molecular FormulaC20H14O3
Molecular Weight302.33 g/mol
Exact Mass302.09
IUPAC Name2-phenanthren-1-ylcyclohexa-2,5-diene-1,4-dione;hydrate
SMILESO.O=C1C=CC(=O)C(c2cccc3c2ccc2ccccc23)=C1
InChIInChI=1S/C20H12O2.H2O/c21-14-9-11-20(22)19(12-14)17-7-3-6-16-15-5-2-1-4-13(15)8-10-18(16)17;/h1-12H;1H2
InChIKeyKOAASDZBTPWGHV-UHFFFAOYSA-N
XLogP3.26
TPSA65.64 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2,3-dinaphthalen-1-ylcyclohexa-2,5-diene-1,4-dione
CID 22501380
2-dibenzofuran-1-ylcyclohexa-2,5-diene-1,4-dione
CID 67717361
chrysene;iron
CID 157379031
pentacyclo[11.6.1.02,11.05,10.016,20]icosa-1,3,5,7,9,11,13(20),16,18-nonaene-14,15-dione
CID 59171863
ethene;picene
CID 175286520
phenanthrene-1,2-dione;hydrate
CID 175517236
2-phenanthren-1-ylfuran
CID 142748745
2-phenanthren-1-ylfluoren-9-one
CID 90732038
2-[2-(2,4,6-trimethylphenyl)phenyl]cyclohexa-2,5-diene-1,4-dione
CID 175597368
10-phenanthren-1-yl-9-(10-phenanthren-1-ylacridin-9-ylidene)acridine
CID 122413651
phenanthrene;pyrene;triphenylene
CID 162115949
cyclohexa-2,5-diene-1,4-dione;phenanthrene-1,2-disulfonic acid
CID 87630571

Frequently Asked Questions

What is the IUPAC name of 2-phenanthren-1-ylcyclohexa-2,5-diene-1,4-dione;hydrate?
The IUPAC name of 2-phenanthren-1-ylcyclohexa-2,5-diene-1,4-dione;hydrate (CID 175130283) is 2-phenanthren-1-ylcyclohexa-2,5-diene-1,4-dione;hydrate.
What is the SMILES notation for 2-phenanthren-1-ylcyclohexa-2,5-diene-1,4-dione;hydrate?
The canonical SMILES for 2-phenanthren-1-ylcyclohexa-2,5-diene-1,4-dione;hydrate is O.O=C1C=CC(=O)C(c2cccc3c2ccc2ccccc23)=C1.
What is the InChIKey of 2-phenanthren-1-ylcyclohexa-2,5-diene-1,4-dione;hydrate?
The InChIKey is KOAASDZBTPWGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O2.H2O/c21-14-9-11-20(22)19(12-14)17-7-3-6-16-15-5-2-1-4-13(15)8-10-18(16)17;/h1-12H;1H2.
What are the key properties of 2-phenanthren-1-ylcyclohexa-2,5-diene-1,4-dione;hydrate?
2-phenanthren-1-ylcyclohexa-2,5-diene-1,4-dione;hydrate has a molecular weight of 302.33 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenanthren-1-ylcyclohexa-2,5-diene-1,4-dione;hydrate is sourced from PubChem (CID 175130283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).