1-(2-methyl-4-nitrophenoxy)naphthalene

C17H13NO3 — CID 13245951

IUPAC1-(2-methyl-4-nitrophenoxy)naphthalene
SMILESCc1cc([N+](=O)[O-])ccc1Oc1cccc2ccccc12
InChIInChI=1S/C17H13NO3/c1-12-11-14(18(19)20)9-10-16(12)21-17-8-4-6-13-5-2-3-7-15(13)17/h2-11H,1H3
InChIKeySSABAIUCBWJKMS-UHFFFAOYSA-N
MW279.30 g/mol
LogP4.85
Rot. Bonds3

About 1-(2-methyl-4-nitrophenoxy)naphthalene

1-(2-methyl-4-nitrophenoxy)naphthalene (PubChem CID 13245951) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-(2-methyl-4-nitrophenoxy)naphthalene.

Molecular Properties

Compound Name1-(2-methyl-4-nitrophenoxy)naphthalene
PubChem CID13245951
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name1-(2-methyl-4-nitrophenoxy)naphthalene
SMILESCc1cc([N+](=O)[O-])ccc1Oc1cccc2ccccc12
InChIInChI=1S/C17H13NO3/c1-12-11-14(18(19)20)9-10-16(12)21-17-8-4-6-13-5-2-3-7-15(13)17/h2-11H,1H3
InChIKeySSABAIUCBWJKMS-UHFFFAOYSA-N
XLogP4.85
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 54.85
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'}

Analyze 1-(2-methyl-4-nitrophenoxy)naphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-4-nitrophenoxy)naphthalene?
The IUPAC name of 1-(2-methyl-4-nitrophenoxy)naphthalene (CID 13245951) is 1-(2-methyl-4-nitrophenoxy)naphthalene.
What is the SMILES notation for 1-(2-methyl-4-nitrophenoxy)naphthalene?
The canonical SMILES for 1-(2-methyl-4-nitrophenoxy)naphthalene is Cc1cc([N+](=O)[O-])ccc1Oc1cccc2ccccc12.
What is the InChIKey of 1-(2-methyl-4-nitrophenoxy)naphthalene?
The InChIKey is SSABAIUCBWJKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3/c1-12-11-14(18(19)20)9-10-16(12)21-17-8-4-6-13-5-2-3-7-15(13)17/h2-11H,1H3.
What are the key properties of 1-(2-methyl-4-nitrophenoxy)naphthalene?
1-(2-methyl-4-nitrophenoxy)naphthalene has a molecular weight of 279.30 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4-nitrophenoxy)naphthalene is sourced from PubChem (CID 13245951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).