1-(4-chlorophenyl)-3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]urea

C16H15ClN4O5 — CID 136781838

IUPAC1-(4-chlorophenyl)-3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]urea
SMILESCCOc1cc(/C=N\NC(=O)Nc2ccc(Cl)cc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H15ClN4O5/c1-2-26-14-8-10(7-13(15(14)22)21(24)25)9-18-20-16(23)19-12-5-3-11(17)4-6-12/h3-9,22H,2H2,1H3,(H2,19,20,23)/b18-9-
InChIKeyHIAJXYQYGWYWIU-NVMNQCDNSA-N
MW378.77 g/mol
LogP3.51
Rot. Bonds6

About 1-(4-chlorophenyl)-3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]urea

1-(4-chlorophenyl)-3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]urea (PubChem CID 136781838) has the molecular formula C16H15ClN4O5 and a molecular weight of 378.77 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]urea
PubChem CID136781838
Molecular FormulaC16H15ClN4O5
Molecular Weight378.77 g/mol
Exact Mass378.07
IUPAC Name1-(4-chlorophenyl)-3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]urea
SMILESCCOc1cc(/C=N\NC(=O)Nc2ccc(Cl)cc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H15ClN4O5/c1-2-26-14-8-10(7-13(15(14)22)21(24)25)9-18-20-16(23)19-12-5-3-11(17)4-6-12/h3-9,22H,2H2,1H3,(H2,19,20,23)/b18-9-
InChIKeyHIAJXYQYGWYWIU-NVMNQCDNSA-N
XLogP3.51
TPSA126.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.77
LogP ≤ 53.51
H-Bond Donors ≤ 53
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

4-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 135643459
1-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 136781953
2-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 135601206
methyl N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]carbamate
CID 135816495
1-(4-chlorophenyl)-3-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]urea
CID 110532065
2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 136874830
N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-4-hydroxybenzamide
CID 136733272
N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]pentanamide
CID 136712228
1-(4-chlorophenyl)-3-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]urea
CID 110535990
N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 135562273
2-(4-bromophenyl)-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135579448
1-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylurea
CID 110508812

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]urea (CID 136781838) is 1-(4-chlorophenyl)-3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]urea is CCOc1cc(/C=N\NC(=O)Nc2ccc(Cl)cc2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]urea?
The InChIKey is HIAJXYQYGWYWIU-NVMNQCDNSA-N. The full InChI is InChI=1S/C16H15ClN4O5/c1-2-26-14-8-10(7-13(15(14)22)21(24)25)9-18-20-16(23)19-12-5-3-11(17)4-6-12/h3-9,22H,2H2,1H3,(H2,19,20,23)/b18-9-.
What are the key properties of 1-(4-chlorophenyl)-3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]urea?
1-(4-chlorophenyl)-3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]urea has a molecular weight of 378.77 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]urea is sourced from PubChem (CID 136781838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).