N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide

C15H17ClN4O5 — CID 135725782

IUPACN-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide
SMILESO=C(CN1CCCCCC1=O)N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C15H17ClN4O5/c16-11-6-10(15(23)12(7-11)20(24)25)8-17-18-13(21)9-19-5-3-1-2-4-14(19)22/h6-8,23H,1-5,9H2,(H,18,21)/b17-8+
InChIKeyRKRILEAPFBRNOW-CAOOACKPSA-N
MW368.78 g/mol
LogP1.81
Rot. Bonds5

About N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide

N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide (PubChem CID 135725782) has the molecular formula C15H17ClN4O5 and a molecular weight of 368.78 g/mol. Its IUPAC name is N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide
PubChem CID135725782
Molecular FormulaC15H17ClN4O5
Molecular Weight368.78 g/mol
Exact Mass368.09
IUPAC NameN-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide
SMILESO=C(CN1CCCCCC1=O)N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C15H17ClN4O5/c16-11-6-10(15(23)12(7-11)20(24)25)8-17-18-13(21)9-19-5-3-1-2-4-14(19)22/h6-8,23H,1-5,9H2,(H,18,21)/b17-8+
InChIKeyRKRILEAPFBRNOW-CAOOACKPSA-N
XLogP1.81
TPSA125.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.78
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide
CID 135747952
N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-cyanoacetamide
CID 3254960
N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 135731111
N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 135578991
N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 135783800
ethyl N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamate
CID 4266436
N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 171985513
N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide
CID 9294856
1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-ethylthiourea
CID 135683723
3-chloro-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135784566
4-chloro-2-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]-6-nitrophenol;hydrochloride
CID 135760746
4-[(4-chlorobenzoyl)amino]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 171135932

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide?
The IUPAC name of N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide (CID 135725782) is N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide.
What is the SMILES notation for N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide?
The canonical SMILES for N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide is O=C(CN1CCCCCC1=O)N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O.
What is the InChIKey of N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide?
The InChIKey is RKRILEAPFBRNOW-CAOOACKPSA-N. The full InChI is InChI=1S/C15H17ClN4O5/c16-11-6-10(15(23)12(7-11)20(24)25)8-17-18-13(21)9-19-5-3-1-2-4-14(19)22/h6-8,23H,1-5,9H2,(H,18,21)/b17-8+.
What are the key properties of N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide?
N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide has a molecular weight of 368.78 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide is sourced from PubChem (CID 135725782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).