2-(4-methylphenyl)-3-nitro-2H-chromene

C16H13NO3 — CID 2732345

IUPAC2-(4-methylphenyl)-3-nitro-2H-chromene
SMILESCc1ccc(C2Oc3ccccc3C=C2[N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO3/c1-11-6-8-12(9-7-11)16-14(17(18)19)10-13-4-2-3-5-15(13)20-16/h2-10,16H,1H3
InChIKeyQPKYMPPBOCVXOR-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.75
Rot. Bonds2

About 2-(4-methylphenyl)-3-nitro-2H-chromene

2-(4-methylphenyl)-3-nitro-2H-chromene (PubChem CID 2732345) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-(4-methylphenyl)-3-nitro-2H-chromene.

Molecular Properties

Compound Name2-(4-methylphenyl)-3-nitro-2H-chromene
PubChem CID2732345
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name2-(4-methylphenyl)-3-nitro-2H-chromene
SMILESCc1ccc(C2Oc3ccccc3C=C2[N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO3/c1-11-6-8-12(9-7-11)16-14(17(18)19)10-13-4-2-3-5-15(13)20-16/h2-10,16H,1H3
InChIKeyQPKYMPPBOCVXOR-UHFFFAOYSA-N
XLogP3.75
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2-(4-methylphenyl)-3-nitro-2H-chromene?
The IUPAC name of 2-(4-methylphenyl)-3-nitro-2H-chromene (CID 2732345) is 2-(4-methylphenyl)-3-nitro-2H-chromene.
What is the SMILES notation for 2-(4-methylphenyl)-3-nitro-2H-chromene?
The canonical SMILES for 2-(4-methylphenyl)-3-nitro-2H-chromene is Cc1ccc(C2Oc3ccccc3C=C2[N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-methylphenyl)-3-nitro-2H-chromene?
The InChIKey is QPKYMPPBOCVXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-11-6-8-12(9-7-11)16-14(17(18)19)10-13-4-2-3-5-15(13)20-16/h2-10,16H,1H3.
What are the key properties of 2-(4-methylphenyl)-3-nitro-2H-chromene?
2-(4-methylphenyl)-3-nitro-2H-chromene has a molecular weight of 267.28 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-3-nitro-2H-chromene is sourced from PubChem (CID 2732345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).