4-chloro-2-nitro-6-[3-(2-oxoazepan-1-yl)propyliminomethyl]phenolate

C16H19ClN3O4- — CID 7610126

IUPAC4-chloro-2-nitro-6-[3-(2-oxoazepan-1-yl)propyliminomethyl]phenolate
SMILESO=C1CCCCCN1CCC/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C16H20ClN3O4/c17-13-9-12(16(22)14(10-13)20(23)24)11-18-6-4-8-19-7-3-1-2-5-15(19)21/h9-11,22H,1-8H2/p-1/b18-11+
InChIKeyKSUZMZSPKBPJOR-WOJGMQOQSA-M
MW352.80 g/mol
LogP2.53
Rot. Bonds6

About 4-chloro-2-nitro-6-[3-(2-oxoazepan-1-yl)propyliminomethyl]phenolate

4-chloro-2-nitro-6-[3-(2-oxoazepan-1-yl)propyliminomethyl]phenolate (PubChem CID 7610126) has the molecular formula C16H19ClN3O4- and a molecular weight of 352.80 g/mol. Its IUPAC name is 4-chloro-2-nitro-6-[3-(2-oxoazepan-1-yl)propyliminomethyl]phenolate.

Molecular Properties

Compound Name4-chloro-2-nitro-6-[3-(2-oxoazepan-1-yl)propyliminomethyl]phenolate
PubChem CID7610126
Molecular FormulaC16H19ClN3O4-
Molecular Weight352.80 g/mol
Exact Mass352.11
IUPAC Name4-chloro-2-nitro-6-[3-(2-oxoazepan-1-yl)propyliminomethyl]phenolate
SMILESO=C1CCCCCN1CCC/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C16H20ClN3O4/c17-13-9-12(16(22)14(10-13)20(23)24)11-18-6-4-8-19-7-3-1-2-5-15(19)21/h9-11,22H,1-8H2/p-1/b18-11+
InChIKeyKSUZMZSPKBPJOR-WOJGMQOQSA-M
XLogP2.53
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-[3-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propyl]pyrrolidin-2-one
CID 135595142
N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide
CID 135725782
4-chloro-2-[(4-ethoxy-4-oxobutyl)iminomethyl]-6-nitrophenolate
CID 7606414
4-chloro-2-nitro-N-[3-(2-oxoazepan-1-yl)propyl]benzenesulfonamide
CID 94008380
4-chloro-2-[2-(3-fluorophenyl)ethyliminomethyl]-6-nitrophenolate
CID 7505767
4-chloro-2-nitro-6-[(4-sulfamoylphenyl)methyliminomethyl]phenolate
CID 7606115
4-chloro-2-nitro-6-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]iminomethyl]phenolate
CID 7607334
4-chloro-2-(3-methoxypropyliminomethyl)-6-nitrophenol
CID 135595139
1-(3-chloropropyl)azepan-2-one
CID 14811847
4-chloro-2,6-dinitrophenolate
CID 36690453
1-[3-[(3-nitropyridin-1-ium-2-yl)amino]propyl]pyrrolidin-2-one
CID 8934038
4-chloro-2-[(4-fluorophenyl)iminomethyl]-6-nitrophenolate
CID 6921906

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitro-6-[3-(2-oxoazepan-1-yl)propyliminomethyl]phenolate?
The IUPAC name of 4-chloro-2-nitro-6-[3-(2-oxoazepan-1-yl)propyliminomethyl]phenolate (CID 7610126) is 4-chloro-2-nitro-6-[3-(2-oxoazepan-1-yl)propyliminomethyl]phenolate.
What is the SMILES notation for 4-chloro-2-nitro-6-[3-(2-oxoazepan-1-yl)propyliminomethyl]phenolate?
The canonical SMILES for 4-chloro-2-nitro-6-[3-(2-oxoazepan-1-yl)propyliminomethyl]phenolate is O=C1CCCCCN1CCC/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 4-chloro-2-nitro-6-[3-(2-oxoazepan-1-yl)propyliminomethyl]phenolate?
The InChIKey is KSUZMZSPKBPJOR-WOJGMQOQSA-M. The full InChI is InChI=1S/C16H20ClN3O4/c17-13-9-12(16(22)14(10-13)20(23)24)11-18-6-4-8-19-7-3-1-2-5-15(19)21/h9-11,22H,1-8H2/p-1/b18-11+.
What are the key properties of 4-chloro-2-nitro-6-[3-(2-oxoazepan-1-yl)propyliminomethyl]phenolate?
4-chloro-2-nitro-6-[3-(2-oxoazepan-1-yl)propyliminomethyl]phenolate has a molecular weight of 352.80 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitro-6-[3-(2-oxoazepan-1-yl)propyliminomethyl]phenolate is sourced from PubChem (CID 7610126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).