(2,3-dinitrophenyl)-(1,2,3,4-tetrahydrochrysen-5-yl)methanone

C25H18N2O5 — CID 174552995

IUPAC(2,3-dinitrophenyl)-(1,2,3,4-tetrahydrochrysen-5-yl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1[N+](=O)[O-])c1cc2ccccc2c2ccc3c(c12)CCCC3
InChIInChI=1S/C25H18N2O5/c28-25(20-10-5-11-22(26(29)30)24(20)27(31)32)21-14-16-7-2-3-8-17(16)19-13-12-15-6-1-4-9-18(15)23(19)21/h2-3,5,7-8,10-14H,1,4,6,9H2
InChIKeyHLIQOQOSGTZYHA-UHFFFAOYSA-N
MW426.43 g/mol
LogP5.92
Rot. Bonds4

About (2,3-dinitrophenyl)-(1,2,3,4-tetrahydrochrysen-5-yl)methanone

(2,3-dinitrophenyl)-(1,2,3,4-tetrahydrochrysen-5-yl)methanone (PubChem CID 174552995) has the molecular formula C25H18N2O5 and a molecular weight of 426.43 g/mol. Its IUPAC name is (2,3-dinitrophenyl)-(1,2,3,4-tetrahydrochrysen-5-yl)methanone.

Molecular Properties

Compound Name(2,3-dinitrophenyl)-(1,2,3,4-tetrahydrochrysen-5-yl)methanone
PubChem CID174552995
Molecular FormulaC25H18N2O5
Molecular Weight426.43 g/mol
Exact Mass426.12
IUPAC Name(2,3-dinitrophenyl)-(1,2,3,4-tetrahydrochrysen-5-yl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1[N+](=O)[O-])c1cc2ccccc2c2ccc3c(c12)CCCC3
InChIInChI=1S/C25H18N2O5/c28-25(20-10-5-11-22(26(29)30)24(20)27(31)32)21-14-16-7-2-3-8-17(16)19-13-12-15-6-1-4-9-18(15)23(19)21/h2-3,5,7-8,10-14H,1,4,6,9H2
InChIKeyHLIQOQOSGTZYHA-UHFFFAOYSA-N
XLogP5.92
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.43
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3-dinitrophenyl)-(1,2,3,4-tetrahydrochrysen-5-yl)methanone?
The IUPAC name of (2,3-dinitrophenyl)-(1,2,3,4-tetrahydrochrysen-5-yl)methanone (CID 174552995) is (2,3-dinitrophenyl)-(1,2,3,4-tetrahydrochrysen-5-yl)methanone.
What is the SMILES notation for (2,3-dinitrophenyl)-(1,2,3,4-tetrahydrochrysen-5-yl)methanone?
The canonical SMILES for (2,3-dinitrophenyl)-(1,2,3,4-tetrahydrochrysen-5-yl)methanone is O=C(c1cccc([N+](=O)[O-])c1[N+](=O)[O-])c1cc2ccccc2c2ccc3c(c12)CCCC3.
What is the InChIKey of (2,3-dinitrophenyl)-(1,2,3,4-tetrahydrochrysen-5-yl)methanone?
The InChIKey is HLIQOQOSGTZYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O5/c28-25(20-10-5-11-22(26(29)30)24(20)27(31)32)21-14-16-7-2-3-8-17(16)19-13-12-15-6-1-4-9-18(15)23(19)21/h2-3,5,7-8,10-14H,1,4,6,9H2.
What are the key properties of (2,3-dinitrophenyl)-(1,2,3,4-tetrahydrochrysen-5-yl)methanone?
(2,3-dinitrophenyl)-(1,2,3,4-tetrahydrochrysen-5-yl)methanone has a molecular weight of 426.43 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dinitrophenyl)-(1,2,3,4-tetrahydrochrysen-5-yl)methanone is sourced from PubChem (CID 174552995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).