diethyl 2,4-bis[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3-methylpentanedioate

C26H30N8O12 — CID 71401456

IUPACdiethyl 2,4-bis[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3-methylpentanedioate
SMILESCCOC(=O)C(C(C)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)C(C(=O)OCC)C(C)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C26H30N8O12/c1-6-45-25(35)23(15(4)27-29-19-10-8-17(31(37)38)12-21(19)33(41)42)14(3)24(26(36)46-7-2)16(5)28-30-20-11-9-18(32(39)40)13-22(20)34(43)44/h8-14,23-24,29-30H,6-7H2,1-5H3
InChIKeyRMBFHCOBMSISDT-UHFFFAOYSA-N
MW646.57 g/mol
LogP4.59
Rot. Bonds16

About diethyl 2,4-bis[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3-methylpentanedioate

diethyl 2,4-bis[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3-methylpentanedioate (PubChem CID 71401456) has the molecular formula C26H30N8O12 and a molecular weight of 646.57 g/mol. Its IUPAC name is diethyl 2,4-bis[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3-methylpentanedioate.

Molecular Properties

Compound Namediethyl 2,4-bis[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3-methylpentanedioate
PubChem CID71401456
Molecular FormulaC26H30N8O12
Molecular Weight646.57 g/mol
Exact Mass646.20
IUPAC Namediethyl 2,4-bis[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3-methylpentanedioate
SMILESCCOC(=O)C(C(C)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)C(C(=O)OCC)C(C)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C26H30N8O12/c1-6-45-25(35)23(15(4)27-29-19-10-8-17(31(37)38)12-21(19)33(41)42)14(3)24(26(36)46-7-2)16(5)28-30-20-11-9-18(32(39)40)13-22(20)34(43)44/h8-14,23-24,29-30H,6-7H2,1-5H3
InChIKeyRMBFHCOBMSISDT-UHFFFAOYSA-N
XLogP4.59
TPSA273.94 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.57
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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

ethyl (2R)-2-[(Z)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]pentanoate
CID 40557519
ethyl (2E)-2-amino-2-[(2,4-dinitrophenyl)hydrazinylidene]acetate
CID 10685397
diethyl (3Z)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxohexanedioate
CID 42647602
ethyl (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]pentanoate
CID 43835354
ethyl (2R,3Z)-2-chloro-3-[(2,4-dinitrophenyl)hydrazinylidene]propanoate
CID 129382287
(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propan-1-ol
CID 171042675
ethyl 2-[(2,4-dinitroanilino)diazenyl]acetate
CID 134985198
(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methylpentanoic acid
CID 14777756
ethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate
CID 129431843
ethyl 6-chloro-2-[(2,4-dinitrophenyl)hydrazinylidene]hexanoate
CID 71389689
(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]hexane-2,3-diol
CID 6045361
N-[(E)-[(6Z)-6-[(2,4-dinitrophenyl)hydrazinylidene]heptan-2-ylidene]amino]-2,4-dinitroaniline
CID 21233704

Frequently Asked Questions

What is the IUPAC name of diethyl 2,4-bis[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3-methylpentanedioate?
The IUPAC name of diethyl 2,4-bis[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3-methylpentanedioate (CID 71401456) is diethyl 2,4-bis[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3-methylpentanedioate.
What is the SMILES notation for diethyl 2,4-bis[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3-methylpentanedioate?
The canonical SMILES for diethyl 2,4-bis[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3-methylpentanedioate is CCOC(=O)C(C(C)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)C(C(=O)OCC)C(C)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of diethyl 2,4-bis[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3-methylpentanedioate?
The InChIKey is RMBFHCOBMSISDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O12/c1-6-45-25(35)23(15(4)27-29-19-10-8-17(31(37)38)12-21(19)33(41)42)14(3)24(26(36)46-7-2)16(5)28-30-20-11-9-18(32(39)40)13-22(20)34(43)44/h8-14,23-24,29-30H,6-7H2,1-5H3.
What are the key properties of diethyl 2,4-bis[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3-methylpentanedioate?
diethyl 2,4-bis[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3-methylpentanedioate has a molecular weight of 646.57 g/mol, XLogP of 4.59, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,4-bis[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3-methylpentanedioate is sourced from PubChem (CID 71401456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).