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

C14H14N2O4 — CID 43717902

IUPAC4-methoxy-2-[(3-nitroanilino)methyl]phenol
SMILESCOc1ccc(O)c(CNc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H14N2O4/c1-20-13-5-6-14(17)10(7-13)9-15-11-3-2-4-12(8-11)16(18)19/h2-8,15,17H,9H2,1H3
InChIKeyRTFGNFSYLRIGDM-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.92
Rot. Bonds5

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

4-methoxy-2-[(3-nitroanilino)methyl]phenol (PubChem CID 43717902) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 4-methoxy-2-[(3-nitroanilino)methyl]phenol.

Molecular Properties

Compound Name4-methoxy-2-[(3-nitroanilino)methyl]phenol
PubChem CID43717902
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name4-methoxy-2-[(3-nitroanilino)methyl]phenol
SMILESCOc1ccc(O)c(CNc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H14N2O4/c1-20-13-5-6-14(17)10(7-13)9-15-11-3-2-4-12(8-11)16(18)19/h2-8,15,17H,9H2,1H3
InChIKeyRTFGNFSYLRIGDM-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

4-methoxy-2-[(4-methyl-3-nitroanilino)methyl]phenol
CID 43718257
2-methoxy-6-[(3-nitroanilino)methyl]phenol
CID 5140432
3-[(2-hydroxy-5-nitrophenyl)methylamino]-N-methoxybenzamide
CID 142621755
2-[(3-methoxyanilino)methyl]-4-nitrosophenol
CID 142621590
2-[(2,6-difluoroanilino)methyl]-4-methoxyphenol
CID 28974217
4-[(2-hydroxy-5-methoxyphenyl)methylamino]benzamide
CID 28614468
2-[(4-chloro-3-methoxyanilino)methyl]-4-methoxyphenol
CID 107272130
3-methoxy-N-[(2-nitrophenyl)methyl]aniline
CID 28585602
1,3-dinitrobenzene;3-methoxyphenol
CID 174564755
2-[(4-methoxy-2-nitroanilino)methyl]phenol
CID 43717858
2-[(2-ethyl-6-methylanilino)methyl]-4-methoxyphenol
CID 60925001
N-[(2-methyl-3-nitrophenyl)methyl]-3-nitroaniline
CID 103696951

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(3-nitroanilino)methyl]phenol?
The IUPAC name of 4-methoxy-2-[(3-nitroanilino)methyl]phenol (CID 43717902) is 4-methoxy-2-[(3-nitroanilino)methyl]phenol.
What is the SMILES notation for 4-methoxy-2-[(3-nitroanilino)methyl]phenol?
The canonical SMILES for 4-methoxy-2-[(3-nitroanilino)methyl]phenol is COc1ccc(O)c(CNc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-methoxy-2-[(3-nitroanilino)methyl]phenol?
The InChIKey is RTFGNFSYLRIGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-20-13-5-6-14(17)10(7-13)9-15-11-3-2-4-12(8-11)16(18)19/h2-8,15,17H,9H2,1H3.
What are the key properties of 4-methoxy-2-[(3-nitroanilino)methyl]phenol?
4-methoxy-2-[(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 4-methoxy-2-[(3-nitroanilino)methyl]phenol is sourced from PubChem (CID 43717902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).