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

C14H14N2O4 — CID 43717858

IUPAC2-[(4-methoxy-2-nitroanilino)methyl]phenol
SMILESCOc1ccc(NCc2ccccc2O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O4/c1-20-11-6-7-12(13(8-11)16(18)19)15-9-10-4-2-3-5-14(10)17/h2-8,15,17H,9H2,1H3
InChIKeyOBXVYEUNYDLLTC-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.92
Rot. Bonds5

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

2-[(4-methoxy-2-nitroanilino)methyl]phenol (PubChem CID 43717858) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-[(4-methoxy-2-nitroanilino)methyl]phenol.

Molecular Properties

Compound Name2-[(4-methoxy-2-nitroanilino)methyl]phenol
PubChem CID43717858
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name2-[(4-methoxy-2-nitroanilino)methyl]phenol
SMILESCOc1ccc(NCc2ccccc2O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O4/c1-20-11-6-7-12(13(8-11)16(18)19)15-9-10-4-2-3-5-14(10)17/h2-8,15,17H,9H2,1H3
InChIKeyOBXVYEUNYDLLTC-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': 'anil_di_alk_C(246)', '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

N-[2-(2-fluorophenyl)ethyl]-4-methoxy-2-nitroaniline
CID 29053854
N-(4-methoxy-2-nitrophenyl)-2-(2-methoxyphenyl)acetamide
CID 3375188
4-[(2-hydroxyphenyl)methylamino]-3-nitrobenzaldehyde
CID 114332727
4-methoxy-2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 62872795
4-[(4-methoxy-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
CID 79524317
N-(4-methoxy-2-nitrophenyl)-2-phenylacetamide
CID 3101369
2-hydroxy-N-(4-methoxy-2-nitrophenyl)benzamide
CID 2798189
1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 78954867
4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886
N-(2-bromoprop-2-enyl)-4-methoxy-2-nitroaniline
CID 115594976
N-[(3,4-difluorophenyl)methyl]-4-methoxy-2-nitroaniline
CID 43717849
2-[(2-ethylanilino)methyl]-4-methoxyphenol
CID 28617814

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-2-nitroanilino)methyl]phenol?
The IUPAC name of 2-[(4-methoxy-2-nitroanilino)methyl]phenol (CID 43717858) is 2-[(4-methoxy-2-nitroanilino)methyl]phenol.
What is the SMILES notation for 2-[(4-methoxy-2-nitroanilino)methyl]phenol?
The canonical SMILES for 2-[(4-methoxy-2-nitroanilino)methyl]phenol is COc1ccc(NCc2ccccc2O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(4-methoxy-2-nitroanilino)methyl]phenol?
The InChIKey is OBXVYEUNYDLLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-20-11-6-7-12(13(8-11)16(18)19)15-9-10-4-2-3-5-14(10)17/h2-8,15,17H,9H2,1H3.
What are the key properties of 2-[(4-methoxy-2-nitroanilino)methyl]phenol?
2-[(4-methoxy-2-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-[(4-methoxy-2-nitroanilino)methyl]phenol is sourced from PubChem (CID 43717858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).