2-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]-5-propoxyphenol

C16H17N3O4 — CID 135401314

IUPAC2-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]-5-propoxyphenol
SMILESCCCOc1ccc(/C=N/Nc2cccc([N+](=O)[O-])c2)c(O)c1
InChIInChI=1S/C16H17N3O4/c1-2-8-23-15-7-6-12(16(20)10-15)11-17-18-13-4-3-5-14(9-13)19(21)22/h3-7,9-11,18,20H,2,8H2,1H3/b17-11+
InChIKeyFCHNELCENSWOQH-GZTJUZNOSA-N
MW315.33 g/mol
LogP3.54
Rot. Bonds7

About 2-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]-5-propoxyphenol

2-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]-5-propoxyphenol (PubChem CID 135401314) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]-5-propoxyphenol.

Molecular Properties

Compound Name2-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]-5-propoxyphenol
PubChem CID135401314
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name2-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]-5-propoxyphenol
SMILESCCCOc1ccc(/C=N/Nc2cccc([N+](=O)[O-])c2)c(O)c1
InChIInChI=1S/C16H17N3O4/c1-2-8-23-15-7-6-12(16(20)10-15)11-17-18-13-4-3-5-14(9-13)19(21)22/h3-7,9-11,18,20H,2,8H2,1H3/b17-11+
InChIKeyFCHNELCENSWOQH-GZTJUZNOSA-N
XLogP3.54
TPSA96.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

CID 9654396
CID 9654396
CID 135401262
CID 135401262
CID 135533486
CID 135533486
CID 135403173
CID 135403173
CID 135509463
CID 135509463
CID 137224426
CID 137224426
CID 145952041
CID 145952041
CID 135683322
CID 135683322
CID 9625392
CID 9625392
CID 118714962
CID 118714962
CID 3756287
CID 3756287
CID 4014403
CID 4014403

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]-5-propoxyphenol?
The IUPAC name of 2-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]-5-propoxyphenol (CID 135401314) is 2-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]-5-propoxyphenol.
What is the SMILES notation for 2-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]-5-propoxyphenol?
The canonical SMILES for 2-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]-5-propoxyphenol is CCCOc1ccc(/C=N/Nc2cccc([N+](=O)[O-])c2)c(O)c1.
What is the InChIKey of 2-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]-5-propoxyphenol?
The InChIKey is FCHNELCENSWOQH-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-2-8-23-15-7-6-12(16(20)10-15)11-17-18-13-4-3-5-14(9-13)19(21)22/h3-7,9-11,18,20H,2,8H2,1H3/b17-11+.
What are the key properties of 2-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]-5-propoxyphenol?
2-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]-5-propoxyphenol has a molecular weight of 315.33 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]-5-propoxyphenol is sourced from PubChem (CID 135401314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).