ethyl N-[6-amino-4-[[(2E)-2-hydroxyimino-1,2-diphenylethyl]amino]-5-nitro-2-pyridinyl]carbamate

C22H22N6O5 — CID 15105316

IUPACethyl N-[6-amino-4-[[(2E)-2-hydroxyimino-1,2-diphenylethyl]amino]-5-nitro-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(NC(/C(=N/O)c2ccccc2)c2ccccc2)c([N+](=O)[O-])c(N)n1
InChIInChI=1S/C22H22N6O5/c1-2-33-22(29)26-17-13-16(20(28(31)32)21(23)25-17)24-18(14-9-5-3-6-10-14)19(27-30)15-11-7-4-8-12-15/h3-13,18,30H,2H2,1H3,(H4,23,24,25,26,29)/b27-19+
InChIKeyZRHMKEWLAZQYFP-ZXVVBBHZSA-N
MW450.46 g/mol
LogP4.17
Rot. Bonds8

About ethyl N-[6-amino-4-[[(2E)-2-hydroxyimino-1,2-diphenylethyl]amino]-5-nitro-2-pyridinyl]carbamate

ethyl N-[6-amino-4-[[(2E)-2-hydroxyimino-1,2-diphenylethyl]amino]-5-nitro-2-pyridinyl]carbamate (PubChem CID 15105316) has the molecular formula C22H22N6O5 and a molecular weight of 450.46 g/mol. Its IUPAC name is ethyl N-[6-amino-4-[[(2E)-2-hydroxyimino-1,2-diphenylethyl]amino]-5-nitro-2-pyridinyl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-amino-4-[[(2E)-2-hydroxyimino-1,2-diphenylethyl]amino]-5-nitro-2-pyridinyl]carbamate
PubChem CID15105316
Molecular FormulaC22H22N6O5
Molecular Weight450.46 g/mol
Exact Mass450.17
IUPAC Nameethyl N-[6-amino-4-[[(2E)-2-hydroxyimino-1,2-diphenylethyl]amino]-5-nitro-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(NC(/C(=N/O)c2ccccc2)c2ccccc2)c([N+](=O)[O-])c(N)n1
InChIInChI=1S/C22H22N6O5/c1-2-33-22(29)26-17-13-16(20(28(31)32)21(23)25-17)24-18(14-9-5-3-6-10-14)19(27-30)15-11-7-4-8-12-15/h3-13,18,30H,2H2,1H3,(H4,23,24,25,26,29)/b27-19+
InChIKeyZRHMKEWLAZQYFP-ZXVVBBHZSA-N
XLogP4.17
TPSA165.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-amino-4-[[(2E)-2-hydroxyimino-1,2-diphenylethyl]amino]-5-nitro-2-pyridinyl]carbamate?
The IUPAC name of ethyl N-[6-amino-4-[[(2E)-2-hydroxyimino-1,2-diphenylethyl]amino]-5-nitro-2-pyridinyl]carbamate (CID 15105316) is ethyl N-[6-amino-4-[[(2E)-2-hydroxyimino-1,2-diphenylethyl]amino]-5-nitro-2-pyridinyl]carbamate.
What is the SMILES notation for ethyl N-[6-amino-4-[[(2E)-2-hydroxyimino-1,2-diphenylethyl]amino]-5-nitro-2-pyridinyl]carbamate?
The canonical SMILES for ethyl N-[6-amino-4-[[(2E)-2-hydroxyimino-1,2-diphenylethyl]amino]-5-nitro-2-pyridinyl]carbamate is CCOC(=O)Nc1cc(NC(/C(=N/O)c2ccccc2)c2ccccc2)c([N+](=O)[O-])c(N)n1.
What is the InChIKey of ethyl N-[6-amino-4-[[(2E)-2-hydroxyimino-1,2-diphenylethyl]amino]-5-nitro-2-pyridinyl]carbamate?
The InChIKey is ZRHMKEWLAZQYFP-ZXVVBBHZSA-N. The full InChI is InChI=1S/C22H22N6O5/c1-2-33-22(29)26-17-13-16(20(28(31)32)21(23)25-17)24-18(14-9-5-3-6-10-14)19(27-30)15-11-7-4-8-12-15/h3-13,18,30H,2H2,1H3,(H4,23,24,25,26,29)/b27-19+.
What are the key properties of ethyl N-[6-amino-4-[[(2E)-2-hydroxyimino-1,2-diphenylethyl]amino]-5-nitro-2-pyridinyl]carbamate?
ethyl N-[6-amino-4-[[(2E)-2-hydroxyimino-1,2-diphenylethyl]amino]-5-nitro-2-pyridinyl]carbamate has a molecular weight of 450.46 g/mol, XLogP of 4.17, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-amino-4-[[(2E)-2-hydroxyimino-1,2-diphenylethyl]amino]-5-nitro-2-pyridinyl]carbamate is sourced from PubChem (CID 15105316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).