2-hydroxy-1-[4-[(4-methoxyphenyl)methylamino]-3-nitrophenyl]ethanone

C16H16N2O5 — CID 70645631

IUPAC2-hydroxy-1-[4-[(4-methoxyphenyl)methylamino]-3-nitrophenyl]ethanone
SMILESCOc1ccc(CNc2ccc(C(=O)CO)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O5/c1-23-13-5-2-11(3-6-13)9-17-14-7-4-12(16(20)10-19)8-15(14)18(21)22/h2-8,17,19H,9-10H2,1H3
InChIKeyPFWUVAVCEOWRRB-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.39
Rot. Bonds7

About 2-hydroxy-1-[4-[(4-methoxyphenyl)methylamino]-3-nitrophenyl]ethanone

2-hydroxy-1-[4-[(4-methoxyphenyl)methylamino]-3-nitrophenyl]ethanone (PubChem CID 70645631) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is 2-hydroxy-1-[4-[(4-methoxyphenyl)methylamino]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[4-[(4-methoxyphenyl)methylamino]-3-nitrophenyl]ethanone
PubChem CID70645631
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name2-hydroxy-1-[4-[(4-methoxyphenyl)methylamino]-3-nitrophenyl]ethanone
SMILESCOc1ccc(CNc2ccc(C(=O)CO)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O5/c1-23-13-5-2-11(3-6-13)9-17-14-7-4-12(16(20)10-19)8-15(14)18(21)22/h2-8,17,19H,9-10H2,1H3
InChIKeyPFWUVAVCEOWRRB-UHFFFAOYSA-N
XLogP2.39
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-amino-4-[(4-methoxyphenyl)methylamino]phenyl]-2-hydroxyethanone
CID 70645632
1-[4-[2-(4-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone
CID 9281280
4-[(3-methoxyphenyl)methylamino]-3-nitrobenzamide
CID 9111224
4-[(4-methoxyphenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9282070
2-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitropyridin-4-amine
CID 178077999
N-[(3,4-difluorophenyl)methyl]-4-methoxy-2-nitroaniline
CID 43717849
1-[4-[2-(4-methoxyphenoxy)ethylamino]-3-nitrophenyl]ethanone
CID 26437143
4-[(4-methoxyphenyl)methylamino]-N-[(2S)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide
CID 9282068
4-[(4-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 9282022
4-[(4-chlorophenyl)methylamino]-3-nitrobenzamide
CID 3609422
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
4-(benzylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 35864190

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-[(4-methoxyphenyl)methylamino]-3-nitrophenyl]ethanone?
The IUPAC name of 2-hydroxy-1-[4-[(4-methoxyphenyl)methylamino]-3-nitrophenyl]ethanone (CID 70645631) is 2-hydroxy-1-[4-[(4-methoxyphenyl)methylamino]-3-nitrophenyl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[4-[(4-methoxyphenyl)methylamino]-3-nitrophenyl]ethanone?
The canonical SMILES for 2-hydroxy-1-[4-[(4-methoxyphenyl)methylamino]-3-nitrophenyl]ethanone is COc1ccc(CNc2ccc(C(=O)CO)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-hydroxy-1-[4-[(4-methoxyphenyl)methylamino]-3-nitrophenyl]ethanone?
The InChIKey is PFWUVAVCEOWRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-23-13-5-2-11(3-6-13)9-17-14-7-4-12(16(20)10-19)8-15(14)18(21)22/h2-8,17,19H,9-10H2,1H3.
What are the key properties of 2-hydroxy-1-[4-[(4-methoxyphenyl)methylamino]-3-nitrophenyl]ethanone?
2-hydroxy-1-[4-[(4-methoxyphenyl)methylamino]-3-nitrophenyl]ethanone has a molecular weight of 316.31 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-[(4-methoxyphenyl)methylamino]-3-nitrophenyl]ethanone is sourced from PubChem (CID 70645631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).