2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxy-4-nitrophenolate

C16H13ClN3O5- — CID 7368890

IUPAC2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxy-4-nitrophenolate
SMILESCCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2ccc(Cl)cc2)c1[O-]
InChIInChI=1S/C16H14ClN3O5/c1-2-25-14-8-13(20(23)24)7-11(15(14)21)9-18-19-16(22)10-3-5-12(17)6-4-10/h3-9,21H,2H2,1H3,(H,19,22)/p-1/b18-9+
InChIKeyKZBDMDKVDXJZLM-GIJQJNRQSA-M
MW362.75 g/mol
LogP2.48
Rot. Bonds6

About 2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxy-4-nitrophenolate

2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxy-4-nitrophenolate (PubChem CID 7368890) has the molecular formula C16H13ClN3O5- and a molecular weight of 362.75 g/mol. Its IUPAC name is 2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxy-4-nitrophenolate.

Molecular Properties

Compound Name2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxy-4-nitrophenolate
PubChem CID7368890
Molecular FormulaC16H13ClN3O5-
Molecular Weight362.75 g/mol
Exact Mass362.05
IUPAC Name2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxy-4-nitrophenolate
SMILESCCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2ccc(Cl)cc2)c1[O-]
InChIInChI=1S/C16H14ClN3O5/c1-2-25-14-8-13(20(23)24)7-11(15(14)21)9-18-19-16(22)10-3-5-12(17)6-4-10/h3-9,21H,2H2,1H3,(H,19,22)/p-1/b18-9+
InChIKeyKZBDMDKVDXJZLM-GIJQJNRQSA-M
XLogP2.48
TPSA116.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.75
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-chloro-N-[(Z)-(2-ethoxy-5-nitrophenyl)methylideneamino]benzamide
CID 5390798
2-ethoxy-6-[(Z)-[(2-fluorobenzoyl)hydrazinylidene]methyl]-4-nitrophenolate
CID 7308981
2-ethoxy-6-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-4-nitrophenolate
CID 135554747
2-ethoxy-6-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-4-nitrophenolate
CID 7341344
N-[(E)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 110506678
4-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 135643459
N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506655
4-chloro-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]benzamide
CID 135579203
N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3099708
N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-4-fluorobenzamide
CID 126103010
N-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 17246115
N-[(2,4-dichlorophenyl)methylideneamino]-3,4,5-triethoxybenzamide
CID 3460491

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxy-4-nitrophenolate?
The IUPAC name of 2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxy-4-nitrophenolate (CID 7368890) is 2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxy-4-nitrophenolate.
What is the SMILES notation for 2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxy-4-nitrophenolate?
The canonical SMILES for 2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxy-4-nitrophenolate is CCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2ccc(Cl)cc2)c1[O-].
What is the InChIKey of 2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxy-4-nitrophenolate?
The InChIKey is KZBDMDKVDXJZLM-GIJQJNRQSA-M. The full InChI is InChI=1S/C16H14ClN3O5/c1-2-25-14-8-13(20(23)24)7-11(15(14)21)9-18-19-16(22)10-3-5-12(17)6-4-10/h3-9,21H,2H2,1H3,(H,19,22)/p-1/b18-9+.
What are the key properties of 2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxy-4-nitrophenolate?
2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxy-4-nitrophenolate has a molecular weight of 362.75 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxy-4-nitrophenolate is sourced from PubChem (CID 7368890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).