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

C20H17ClN5O3- — CID 7607334

IUPAC4-chloro-2-nitro-6-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]iminomethyl]phenolate
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N/c2cccc(-c3nnc4n3CCCCC4)c2)c1[O-]
InChIInChI=1S/C20H18ClN5O3/c21-15-9-14(19(27)17(11-15)26(28)29)12-22-16-6-4-5-13(10-16)20-24-23-18-7-2-1-3-8-25(18)20/h4-6,9-12,27H,1-3,7-8H2/p-1/b22-12+
InChIKeyXWUPYUXNJVMPCO-WSDLNYQXSA-M
MW410.84 g/mol
LogP4.06
Rot. Bonds4

About 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

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 (PubChem CID 7607334) has the molecular formula C20H17ClN5O3- and a molecular weight of 410.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-chloro-2-nitro-6-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]iminomethyl]phenolate
PubChem CID7607334
Molecular FormulaC20H17ClN5O3-
Molecular Weight410.84 g/mol
Exact Mass410.10
IUPAC Name4-chloro-2-nitro-6-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]iminomethyl]phenolate
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N/c2cccc(-c3nnc4n3CCCCC4)c2)c1[O-]
InChIInChI=1S/C20H18ClN5O3/c21-15-9-14(19(27)17(11-15)26(28)29)12-22-16-6-4-5-13(10-16)20-24-23-18-7-2-1-3-8-25(18)20/h4-6,9-12,27H,1-3,7-8H2/p-1/b22-12+
InChIKeyXWUPYUXNJVMPCO-WSDLNYQXSA-M
XLogP4.06
TPSA109.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.84
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]iminomethyl]phenol
CID 135595910
4-chloro-2-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]iminomethyl]-6-nitrophenolate
CID 7609712
4-chloro-2-[(4-fluorophenyl)iminomethyl]-6-nitrophenolate
CID 6921906
2-chloro-N'-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]ethanimidamide
CID 169366369
2-[(3-chlorophenyl)iminomethyl]-4-methoxy-6-nitrophenolate
CID 2185221
4-chloro-2-nitro-6-[3-(2-oxoazepan-1-yl)propyliminomethyl]phenolate
CID 7610126
2-[(2-bromophenyl)iminomethyl]-4-chloro-6-nitrophenolate
CID 7601605
4-chloro-2-nitro-6-(quinolin-8-yliminomethyl)phenolate
CID 7034126
3,5-dichloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 18289911
(E)-3-(2-chlorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 9365609
4-chloro-2-[(3,5-dimethoxyphenyl)iminomethyl]-6-nitrophenolate
CID 7606032
N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(2,4,5-trimethoxyphenyl)methanimine
CID 23911248

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=[N+]([O-])c1cc(Cl)cc(/C=N/c2cccc(-c3nnc4n3CCCCC4)c2)c1[O-].
What is the InChIKey of 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?
The InChIKey is XWUPYUXNJVMPCO-WSDLNYQXSA-M. The full InChI is InChI=1S/C20H18ClN5O3/c21-15-9-14(19(27)17(11-15)26(28)29)12-22-16-6-4-5-13(10-16)20-24-23-18-7-2-1-3-8-25(18)20/h4-6,9-12,27H,1-3,7-8H2/p-1/b22-12+.
What are the key properties of 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?
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 has a molecular weight of 410.84 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7607334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).