2-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide

C16H14ClN3O5 — CID 135601206

IUPAC2-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccccc2Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H14ClN3O5/c1-2-25-14-8-10(7-13(15(14)21)20(23)24)9-18-19-16(22)11-5-3-4-6-12(11)17/h3-9,21H,2H2,1H3,(H,19,22)/b18-9+
InChIKeyOFTDAANSGMACRR-GIJQJNRQSA-N
MW363.76 g/mol
LogP3.12
Rot. Bonds6

About 2-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide

2-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide (PubChem CID 135601206) has the molecular formula C16H14ClN3O5 and a molecular weight of 363.76 g/mol. Its IUPAC name is 2-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide
PubChem CID135601206
Molecular FormulaC16H14ClN3O5
Molecular Weight363.76 g/mol
Exact Mass363.06
IUPAC Name2-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccccc2Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H14ClN3O5/c1-2-25-14-8-10(7-13(15(14)21)20(23)24)9-18-19-16(22)11-5-3-4-6-12(11)17/h3-9,21H,2H2,1H3,(H,19,22)/b18-9+
InChIKeyOFTDAANSGMACRR-GIJQJNRQSA-N
XLogP3.12
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.76
LogP ≤ 53.12
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

N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-methylbenzamide
CID 136798711
4-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 135643459
1-benzyl-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-oxopyridine-3-carboxamide
CID 136874484
2-ethoxy-4-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-6-nitrophenolate
CID 135783746
N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-4-hydroxybenzamide
CID 136733272
3-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135578335
N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-oxo-1-propan-2-ylpyridine-3-carboxamide
CID 136874460
N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 137156041
N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 135562273
1-(4-chlorophenyl)-3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]urea
CID 136781838
methyl N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]carbamate
CID 135816495
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-nitrobenzamide
CID 136844919

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 2-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide (CID 135601206) is 2-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 2-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 2-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide is CCOc1cc(/C=N/NC(=O)c2ccccc2Cl)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide?
The InChIKey is OFTDAANSGMACRR-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H14ClN3O5/c1-2-25-14-8-10(7-13(15(14)21)20(23)24)9-18-19-16(22)11-5-3-4-6-12(11)17/h3-9,21H,2H2,1H3,(H,19,22)/b18-9+.
What are the key properties of 2-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide?
2-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide has a molecular weight of 363.76 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 135601206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).