2-methoxy-6-[(3-methoxy-4-nitroanilino)methyl]phenol

C15H16N2O5 — CID 133448219

IUPAC2-methoxy-6-[(3-methoxy-4-nitroanilino)methyl]phenol
SMILESCOc1cc(NCc2cccc(OC)c2O)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O5/c1-21-13-5-3-4-10(15(13)18)9-16-11-6-7-12(17(19)20)14(8-11)22-2/h3-8,16,18H,9H2,1-2H3
InChIKeyZKFVKAQMWIHKRA-UHFFFAOYSA-N
MW304.30 g/mol
LogP2.93
Rot. Bonds6

About 2-methoxy-6-[(3-methoxy-4-nitroanilino)methyl]phenol

2-methoxy-6-[(3-methoxy-4-nitroanilino)methyl]phenol (PubChem CID 133448219) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is 2-methoxy-6-[(3-methoxy-4-nitroanilino)methyl]phenol.

Molecular Properties

Compound Name2-methoxy-6-[(3-methoxy-4-nitroanilino)methyl]phenol
PubChem CID133448219
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name2-methoxy-6-[(3-methoxy-4-nitroanilino)methyl]phenol
SMILESCOc1cc(NCc2cccc(OC)c2O)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O5/c1-21-13-5-3-4-10(15(13)18)9-16-11-6-7-12(17(19)20)14(8-11)22-2/h3-8,16,18H,9H2,1-2H3
InChIKeyZKFVKAQMWIHKRA-UHFFFAOYSA-N
XLogP2.93
TPSA93.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-6-[(3-nitroanilino)methyl]phenol
CID 5140432
2-[(2-fluoro-6-nitroanilino)methyl]-6-methoxyphenol
CID 81306899
4-chloro-N-[(2-methoxyphenyl)methyl]-3-nitroaniline
CID 43425474
4-chloro-3-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 107266038
2-methyl-6-[(4-methyl-3-nitroanilino)methyl]phenol
CID 115951290
2-[(2-bromo-4-nitroanilino)methyl]-6-methoxyphenol
CID 43742335
3-(3-methoxy-4-nitroanilino)propan-1-ol
CID 63670416
1-N-(3-methoxy-4-nitrophenyl)propane-1,2-diamine
CID 63731081
3-methoxy-N-[(2-nitrophenyl)methyl]aniline
CID 28585602
2-[[4-(dimethylamino)anilino]methyl]-6-methoxyphenol
CID 43616982
2-[(3-chloro-4-nitroanilino)methyl]-6-fluorophenol
CID 115951767
N-[(3-chloro-2-fluorophenyl)methyl]-4-methoxy-3-nitroaniline
CID 114487681

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[(3-methoxy-4-nitroanilino)methyl]phenol?
The IUPAC name of 2-methoxy-6-[(3-methoxy-4-nitroanilino)methyl]phenol (CID 133448219) is 2-methoxy-6-[(3-methoxy-4-nitroanilino)methyl]phenol.
What is the SMILES notation for 2-methoxy-6-[(3-methoxy-4-nitroanilino)methyl]phenol?
The canonical SMILES for 2-methoxy-6-[(3-methoxy-4-nitroanilino)methyl]phenol is COc1cc(NCc2cccc(OC)c2O)ccc1[N+](=O)[O-].
What is the InChIKey of 2-methoxy-6-[(3-methoxy-4-nitroanilino)methyl]phenol?
The InChIKey is ZKFVKAQMWIHKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-21-13-5-3-4-10(15(13)18)9-16-11-6-7-12(17(19)20)14(8-11)22-2/h3-8,16,18H,9H2,1-2H3.
What are the key properties of 2-methoxy-6-[(3-methoxy-4-nitroanilino)methyl]phenol?
2-methoxy-6-[(3-methoxy-4-nitroanilino)methyl]phenol has a molecular weight of 304.30 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[(3-methoxy-4-nitroanilino)methyl]phenol is sourced from PubChem (CID 133448219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).