1,3-dimethoxy-5-(4-nitrophenyl)benzene

C14H13NO4 — CID 101434697

IUPAC1,3-dimethoxy-5-(4-nitrophenyl)benzene
SMILESCOc1cc(OC)cc(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H13NO4/c1-18-13-7-11(8-14(9-13)19-2)10-3-5-12(6-4-10)15(16)17/h3-9H,1-2H3
InChIKeyYTPVDNHWGNSSBY-UHFFFAOYSA-N
MW259.26 g/mol
LogP3.28
Rot. Bonds4

About 1,3-dimethoxy-5-(4-nitrophenyl)benzene

1,3-dimethoxy-5-(4-nitrophenyl)benzene (PubChem CID 101434697) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 1,3-dimethoxy-5-(4-nitrophenyl)benzene.

Molecular Properties

Compound Name1,3-dimethoxy-5-(4-nitrophenyl)benzene
PubChem CID101434697
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name1,3-dimethoxy-5-(4-nitrophenyl)benzene
SMILESCOc1cc(OC)cc(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H13NO4/c1-18-13-7-11(8-14(9-13)19-2)10-3-5-12(6-4-10)15(16)17/h3-9H,1-2H3
InChIKeyYTPVDNHWGNSSBY-UHFFFAOYSA-N
XLogP3.28
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,3-dimethoxy-5-(4-nitrophenyl)benzene with MolForge

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

Launch Full Analysis

Related Compounds

1-[4-(3,5-dimethoxyphenyl)phenyl]-3,5-dimethoxybenzene
CID 139197183
1,3-dimethoxy-5-[(4-nitrophenyl)methoxy]benzene
CID 7707175
2,4-dimethoxy-1-(4-nitrophenyl)benzene
CID 59205838
2-(4-methoxyphenyl)-4-(4-nitrophenyl)pyridine
CID 141380203
3-(4-methoxyphenyl)-5-nitrobenzoic acid
CID 53225450
1-(3,5-dimethoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 2955660
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894
1,3,5-trimethoxy-2-[(4-nitrophenyl)-(2,4,6-trimethoxyphenyl)methyl]benzene
CID 11662781
(4-nitrophenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 43013492
5-methoxy-2-(4-nitrophenyl)-1-benzofuran
CID 11680584
(3-methoxyphenyl) (4-nitrophenyl) carbonate
CID 67038917
methyl 2-methoxy-5-(4-nitrophenyl)benzoate
CID 69207939

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxy-5-(4-nitrophenyl)benzene?
The IUPAC name of 1,3-dimethoxy-5-(4-nitrophenyl)benzene (CID 101434697) is 1,3-dimethoxy-5-(4-nitrophenyl)benzene.
What is the SMILES notation for 1,3-dimethoxy-5-(4-nitrophenyl)benzene?
The canonical SMILES for 1,3-dimethoxy-5-(4-nitrophenyl)benzene is COc1cc(OC)cc(-c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 1,3-dimethoxy-5-(4-nitrophenyl)benzene?
The InChIKey is YTPVDNHWGNSSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-18-13-7-11(8-14(9-13)19-2)10-3-5-12(6-4-10)15(16)17/h3-9H,1-2H3.
What are the key properties of 1,3-dimethoxy-5-(4-nitrophenyl)benzene?
1,3-dimethoxy-5-(4-nitrophenyl)benzene has a molecular weight of 259.26 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxy-5-(4-nitrophenyl)benzene is sourced from PubChem (CID 101434697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).