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

C14H14N2O4 — CID 5140432

IUPAC2-methoxy-6-[(3-nitroanilino)methyl]phenol
SMILESCOc1cccc(CNc2cccc([N+](=O)[O-])c2)c1O
InChIInChI=1S/C14H14N2O4/c1-20-13-7-2-4-10(14(13)17)9-15-11-5-3-6-12(8-11)16(18)19/h2-8,15,17H,9H2,1H3
InChIKeyIQZMYOYSNGHNHK-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.92
Rot. Bonds5

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

2-methoxy-6-[(3-nitroanilino)methyl]phenol (PubChem CID 5140432) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-methoxy-6-[(3-nitroanilino)methyl]phenol.

Molecular Properties

Compound Name2-methoxy-6-[(3-nitroanilino)methyl]phenol
PubChem CID5140432
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name2-methoxy-6-[(3-nitroanilino)methyl]phenol
SMILESCOc1cccc(CNc2cccc([N+](=O)[O-])c2)c1O
InChIInChI=1S/C14H14N2O4/c1-20-13-7-2-4-10(14(13)17)9-15-11-5-3-6-12(8-11)16(18)19/h2-8,15,17H,9H2,1H3
InChIKeyIQZMYOYSNGHNHK-UHFFFAOYSA-N
XLogP2.92
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methoxy-4-nitroanilino)methyl]phenol
CID 133448219
2-[(2-bromo-4-nitroanilino)methyl]-6-methoxyphenol
CID 43742335
4-methoxy-2-[(3-nitroanilino)methyl]phenol
CID 43717902
3-nitro-N-[(2-propan-2-yloxyphenyl)methyl]aniline
CID 43785388
2-[(2-fluoro-6-nitroanilino)methyl]-6-methoxyphenol
CID 81306899
N-[(2-methyl-3-nitrophenyl)methyl]-3-nitroaniline
CID 103696951
2-[[3-(difluoromethoxy)anilino]methyl]-6-methoxyphenol
CID 43698991
ethyl 3-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate
CID 51047333
3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline
CID 28575174
N-(2-methoxyphenyl)-2-(3-nitroanilino)acetamide
CID 9081418
3-methoxy-N-[(2-nitrophenyl)methyl]aniline
CID 28585602
N-[(2-methoxy-5-nitrophenyl)methyl]-3,5-dimethylaniline
CID 43212565

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[(3-nitroanilino)methyl]phenol?
The IUPAC name of 2-methoxy-6-[(3-nitroanilino)methyl]phenol (CID 5140432) is 2-methoxy-6-[(3-nitroanilino)methyl]phenol.
What is the SMILES notation for 2-methoxy-6-[(3-nitroanilino)methyl]phenol?
The canonical SMILES for 2-methoxy-6-[(3-nitroanilino)methyl]phenol is COc1cccc(CNc2cccc([N+](=O)[O-])c2)c1O.
What is the InChIKey of 2-methoxy-6-[(3-nitroanilino)methyl]phenol?
The InChIKey is IQZMYOYSNGHNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-20-13-7-2-4-10(14(13)17)9-15-11-5-3-6-12(8-11)16(18)19/h2-8,15,17H,9H2,1H3.
What are the key properties of 2-methoxy-6-[(3-nitroanilino)methyl]phenol?
2-methoxy-6-[(3-nitroanilino)methyl]phenol has a molecular weight of 274.28 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[(3-nitroanilino)methyl]phenol is sourced from PubChem (CID 5140432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).