(Z)-(4-ethoxycarbonyl-1,4-diazepan-1-yl)-(5-methyl-2,4-dinitrophenoxy)imino-oxidoazanium

C15H20N6O8 — CID 56833533

IUPAC(Z)-(4-ethoxycarbonyl-1,4-diazepan-1-yl)-(5-methyl-2,4-dinitrophenoxy)imino-oxidoazanium
SMILESCCOC(=O)N1CCCN(/[N+]([O-])=N/Oc2cc(C)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H20N6O8/c1-3-28-15(22)17-5-4-6-18(8-7-17)21(27)16-29-14-9-11(2)12(19(23)24)10-13(14)20(25)26/h9-10H,3-8H2,1-2H3/b21-16-
InChIKeyDZTQNFLHGGCKHO-PGMHBOJBSA-N
MW412.36 g/mol
LogP2.15
Rot. Bonds6

About (Z)-(4-ethoxycarbonyl-1,4-diazepan-1-yl)-(5-methyl-2,4-dinitrophenoxy)imino-oxidoazanium

(Z)-(4-ethoxycarbonyl-1,4-diazepan-1-yl)-(5-methyl-2,4-dinitrophenoxy)imino-oxidoazanium (PubChem CID 56833533) has the molecular formula C15H20N6O8 and a molecular weight of 412.36 g/mol. Its IUPAC name is (Z)-(4-ethoxycarbonyl-1,4-diazepan-1-yl)-(5-methyl-2,4-dinitrophenoxy)imino-oxidoazanium.

Molecular Properties

Compound Name(Z)-(4-ethoxycarbonyl-1,4-diazepan-1-yl)-(5-methyl-2,4-dinitrophenoxy)imino-oxidoazanium
PubChem CID56833533
Molecular FormulaC15H20N6O8
Molecular Weight412.36 g/mol
Exact Mass412.13
IUPAC Name(Z)-(4-ethoxycarbonyl-1,4-diazepan-1-yl)-(5-methyl-2,4-dinitrophenoxy)imino-oxidoazanium
SMILESCCOC(=O)N1CCCN(/[N+]([O-])=N/Oc2cc(C)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H20N6O8/c1-3-28-15(22)17-5-4-6-18(8-7-17)21(27)16-29-14-9-11(2)12(19(23)24)10-13(14)20(25)26/h9-10H,3-8H2,1-2H3/b21-16-
InChIKeyDZTQNFLHGGCKHO-PGMHBOJBSA-N
XLogP2.15
TPSA166.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(Z)-(4-ethoxycarbonylpiperazin-1-yl)-(5-fluoro-2,4-dinitrophenoxy)imino-oxidoazanium
CID 11668504
(Z)-(4-ethoxycarbonylpiperazin-1-yl)-methoxyimino-oxidoazanium
CID 10847158
(Z)-ethenoxyimino-(4-ethoxycarbonylpiperazin-1-yl)-oxidoazanium
CID 10847871
ethyl 4-[2-(2-methoxy-4,5-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110809096
ethyl 4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazine-1-carboxylate
CID 24658823
ethyl azetidine-1-carboxylate
CID 14088501
(Z)-(2-carboxypyrrolidin-1-yl)-[5-[(Z)-[(2-carboxypyrrolidin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium
CID 177441684
ethyl 4-(6-chloro-5-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 13290753
diethyl 2-[5-(4-ethoxycarbonylpiperazin-1-yl)-2,4-dinitrophenyl]propanedioate
CID 15984433
ethyl 4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110808979
ethyl 4-[(E)-N'-(3-nitro-2-pyridinyl)carbamimidoyl]piperazine-1-carboxylate
CID 133185650
ethyl 4-(6-amino-3-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 12919353

Frequently Asked Questions

What is the IUPAC name of (Z)-(4-ethoxycarbonyl-1,4-diazepan-1-yl)-(5-methyl-2,4-dinitrophenoxy)imino-oxidoazanium?
The IUPAC name of (Z)-(4-ethoxycarbonyl-1,4-diazepan-1-yl)-(5-methyl-2,4-dinitrophenoxy)imino-oxidoazanium (CID 56833533) is (Z)-(4-ethoxycarbonyl-1,4-diazepan-1-yl)-(5-methyl-2,4-dinitrophenoxy)imino-oxidoazanium.
What is the SMILES notation for (Z)-(4-ethoxycarbonyl-1,4-diazepan-1-yl)-(5-methyl-2,4-dinitrophenoxy)imino-oxidoazanium?
The canonical SMILES for (Z)-(4-ethoxycarbonyl-1,4-diazepan-1-yl)-(5-methyl-2,4-dinitrophenoxy)imino-oxidoazanium is CCOC(=O)N1CCCN(/[N+]([O-])=N/Oc2cc(C)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1.
What is the InChIKey of (Z)-(4-ethoxycarbonyl-1,4-diazepan-1-yl)-(5-methyl-2,4-dinitrophenoxy)imino-oxidoazanium?
The InChIKey is DZTQNFLHGGCKHO-PGMHBOJBSA-N. The full InChI is InChI=1S/C15H20N6O8/c1-3-28-15(22)17-5-4-6-18(8-7-17)21(27)16-29-14-9-11(2)12(19(23)24)10-13(14)20(25)26/h9-10H,3-8H2,1-2H3/b21-16-.
What are the key properties of (Z)-(4-ethoxycarbonyl-1,4-diazepan-1-yl)-(5-methyl-2,4-dinitrophenoxy)imino-oxidoazanium?
(Z)-(4-ethoxycarbonyl-1,4-diazepan-1-yl)-(5-methyl-2,4-dinitrophenoxy)imino-oxidoazanium has a molecular weight of 412.36 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-(4-ethoxycarbonyl-1,4-diazepan-1-yl)-(5-methyl-2,4-dinitrophenoxy)imino-oxidoazanium is sourced from PubChem (CID 56833533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).