2-chloro-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-4-methylbenzamide

C16H14ClN3O5 — CID 136714380

IUPAC2-chloro-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-4-methylbenzamide
SMILESCOc1c(O)ccc(/C=N\NC(=O)c2ccc(C)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C16H14ClN3O5/c1-9-3-5-11(12(17)7-9)16(22)19-18-8-10-4-6-13(21)15(25-2)14(10)20(23)24/h3-8,21H,1-2H3,(H,19,22)/b18-8-
InChIKeyLQBCVHOPFHHFPM-LSCVHKIXSA-N
MW363.76 g/mol
LogP3.03
Rot. Bonds5

About 2-chloro-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-4-methylbenzamide

2-chloro-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-4-methylbenzamide (PubChem CID 136714380) has the molecular formula C16H14ClN3O5 and a molecular weight of 363.76 g/mol. Its IUPAC name is 2-chloro-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-4-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-4-methylbenzamide
PubChem CID136714380
Molecular FormulaC16H14ClN3O5
Molecular Weight363.76 g/mol
Exact Mass363.06
IUPAC Name2-chloro-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-4-methylbenzamide
SMILESCOc1c(O)ccc(/C=N\NC(=O)c2ccc(C)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C16H14ClN3O5/c1-9-3-5-11(12(17)7-9)16(22)19-18-8-10-4-6-13(21)15(25-2)14(10)20(23)24/h3-8,21H,1-2H3,(H,19,22)/b18-8-
InChIKeyLQBCVHOPFHHFPM-LSCVHKIXSA-N
XLogP3.03
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.76
LogP ≤ 53.03
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-bromo-N-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]benzamide
CID 5221526
2-fluoro-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]benzamide
CID 136713263
methyl N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]carbamate
CID 135642261
N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 135644192
2-chloro-N-[(Z)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-4-methylbenzamide
CID 135554740
5-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 135952608
2-chloro-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-4-methylbenzamide
CID 7373594
N-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-2-chloro-4-methylbenzamide
CID 7373616
4-amino-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 135909224
2-chloro-4-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 40963819
2-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide
CID 126066052
2-chloro-N-[(E)-[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-4-methylbenzamide
CID 135578419

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-4-methylbenzamide?
The IUPAC name of 2-chloro-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-4-methylbenzamide (CID 136714380) is 2-chloro-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-4-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-4-methylbenzamide?
The canonical SMILES for 2-chloro-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-4-methylbenzamide is COc1c(O)ccc(/C=N\NC(=O)c2ccc(C)cc2Cl)c1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-4-methylbenzamide?
The InChIKey is LQBCVHOPFHHFPM-LSCVHKIXSA-N. The full InChI is InChI=1S/C16H14ClN3O5/c1-9-3-5-11(12(17)7-9)16(22)19-18-8-10-4-6-13(21)15(25-2)14(10)20(23)24/h3-8,21H,1-2H3,(H,19,22)/b18-8-.
What are the key properties of 2-chloro-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-4-methylbenzamide?
2-chloro-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-4-methylbenzamide has a molecular weight of 363.76 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-4-methylbenzamide is sourced from PubChem (CID 136714380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).