2-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-nitrobenzamide

C16H14ClN3O5 — CID 135900983

IUPAC2-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-nitrobenzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2Cl)ccc1O
InChIInChI=1S/C16H14ClN3O5/c1-2-25-15-7-10(3-6-14(15)21)9-18-19-16(22)12-5-4-11(20(23)24)8-13(12)17/h3-9,21H,2H2,1H3,(H,19,22)/b18-9+
InChIKeyPHLPNNQKVUJEQE-GIJQJNRQSA-N
MW363.76 g/mol
LogP3.12
Rot. Bonds6

About 2-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-nitrobenzamide

2-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-nitrobenzamide (PubChem CID 135900983) 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-hydroxyphenyl)methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-nitrobenzamide
PubChem CID135900983
Molecular FormulaC16H14ClN3O5
Molecular Weight363.76 g/mol
Exact Mass363.06
IUPAC Name2-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-nitrobenzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2Cl)ccc1O
InChIInChI=1S/C16H14ClN3O5/c1-2-25-15-7-10(3-6-14(15)21)9-18-19-16(22)12-5-4-11(20(23)24)8-13(12)17/h3-9,21H,2H2,1H3,(H,19,22)/b18-9+
InChIKeyPHLPNNQKVUJEQE-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

2-chloro-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide
CID 135905932
N-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 3367862
2-chloro-4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 137064962
N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506655
3-chloro-N-[2-[[(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-4-nitrobenzamide
CID 4296011
4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 136671550
4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 3280736
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-nitrobenzamide
CID 135468612
2-chloro-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-4-methylbenzamide
CID 7369666
2-ethoxy-4-[[(3-nitrophenyl)hydrazinylidene]methyl]phenol
CID 5098428
2-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 135601206
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-fluorobenzamide
CID 773930

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-nitrobenzamide (CID 135900983) is 2-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-nitrobenzamide is CCOc1cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2Cl)ccc1O.
What is the InChIKey of 2-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-nitrobenzamide?
The InChIKey is PHLPNNQKVUJEQE-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H14ClN3O5/c1-2-25-15-7-10(3-6-14(15)21)9-18-19-16(22)12-5-4-11(20(23)24)8-13(12)17/h3-9,21H,2H2,1H3,(H,19,22)/b18-9+.
What are the key properties of 2-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-nitrobenzamide?
2-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-nitrobenzamide 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-hydroxyphenyl)methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 135900983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).