N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide

C17H17N3O5 — CID 135577282

IUPACN-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)N/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H17N3O5/c1-11(2)25-14-6-4-13(5-7-14)17(22)19-18-10-12-3-8-16(21)15(9-12)20(23)24/h3-11,21H,1-2H3,(H,19,22)/b18-10+
InChIKeyRWLOCBUIDGERAB-VCHYOVAHSA-N
MW343.34 g/mol
LogP2.85
Rot. Bonds6

About N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide

N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide (PubChem CID 135577282) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide
PubChem CID135577282
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC NameN-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)N/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H17N3O5/c1-11(2)25-14-6-4-13(5-7-14)17(22)19-18-10-12-3-8-16(21)15(9-12)20(23)24/h3-11,21H,1-2H3,(H,19,22)/b18-10+
InChIKeyRWLOCBUIDGERAB-VCHYOVAHSA-N
XLogP2.85
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-ethoxy-N-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 136700737
4-amino-N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 136789360
4-ethyl-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135673739
N-[(3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide
CID 947524
N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-methoxybenzamide
CID 136712161
4-hydroxy-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 112537987
N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-4-iodo-3-methoxybenzamide
CID 5172323
methyl N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]carbamate
CID 135730415
2-nitro-4-propan-2-yloxyphenol
CID 11820026
N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2,4-dimethoxybenzamide
CID 135606424
N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-nitrobenzamide
CID 136712209
4-methyl-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 110509123

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide (CID 135577282) is N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)N/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide?
The InChIKey is RWLOCBUIDGERAB-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-11(2)25-14-6-4-13(5-7-14)17(22)19-18-10-12-3-8-16(21)15(9-12)20(23)24/h3-11,21H,1-2H3,(H,19,22)/b18-10+.
What are the key properties of N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide?
N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide has a molecular weight of 343.34 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 135577282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).