(3R,4S)-4-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-benzo[g]chromene-5,10-dione

C20H15NO5 — CID 122191555

IUPAC(3R,4S)-4-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-benzo[g]chromene-5,10-dione
SMILESCc1ccc([C@H]2C3=C(OC[C@@H]2[N+](=O)[O-])C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C20H15NO5/c1-11-6-8-12(9-7-11)16-15(21(24)25)10-26-20-17(16)18(22)13-4-2-3-5-14(13)19(20)23/h2-9,15-16H,10H2,1H3/t15-,16+/m0/s1
InChIKeyXKGJYJVVCCLUJV-JKSUJKDBSA-N
MW349.34 g/mol
LogP3.09
Rot. Bonds2

About (3R,4S)-4-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-benzo[g]chromene-5,10-dione

(3R,4S)-4-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-benzo[g]chromene-5,10-dione (PubChem CID 122191555) has the molecular formula C20H15NO5 and a molecular weight of 349.34 g/mol. Its IUPAC name is (3R,4S)-4-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-benzo[g]chromene-5,10-dione.

Molecular Properties

Compound Name(3R,4S)-4-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-benzo[g]chromene-5,10-dione
PubChem CID122191555
Molecular FormulaC20H15NO5
Molecular Weight349.34 g/mol
Exact Mass349.10
IUPAC Name(3R,4S)-4-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-benzo[g]chromene-5,10-dione
SMILESCc1ccc([C@H]2C3=C(OC[C@@H]2[N+](=O)[O-])C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C20H15NO5/c1-11-6-8-12(9-7-11)16-15(21(24)25)10-26-20-17(16)18(22)13-4-2-3-5-14(13)19(20)23/h2-9,15-16H,10H2,1H3/t15-,16+/m0/s1
InChIKeyXKGJYJVVCCLUJV-JKSUJKDBSA-N
XLogP3.09
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-benzo[g]chromene-5,10-dione?
The IUPAC name of (3R,4S)-4-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-benzo[g]chromene-5,10-dione (CID 122191555) is (3R,4S)-4-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-benzo[g]chromene-5,10-dione.
What is the SMILES notation for (3R,4S)-4-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-benzo[g]chromene-5,10-dione?
The canonical SMILES for (3R,4S)-4-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-benzo[g]chromene-5,10-dione is Cc1ccc([C@H]2C3=C(OC[C@@H]2[N+](=O)[O-])C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of (3R,4S)-4-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-benzo[g]chromene-5,10-dione?
The InChIKey is XKGJYJVVCCLUJV-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H15NO5/c1-11-6-8-12(9-7-11)16-15(21(24)25)10-26-20-17(16)18(22)13-4-2-3-5-14(13)19(20)23/h2-9,15-16H,10H2,1H3/t15-,16+/m0/s1.
What are the key properties of (3R,4S)-4-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-benzo[g]chromene-5,10-dione?
(3R,4S)-4-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-benzo[g]chromene-5,10-dione has a molecular weight of 349.34 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-benzo[g]chromene-5,10-dione is sourced from PubChem (CID 122191555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).