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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Related Compounds

CID 182763
CID 182763
CID 182762
CID 182762
CID 100669
CID 100669
CID 460505
CID 460505
CID 134196
CID 134196
CID 340165
CID 340165
CID 459854
CID 459854
CID 459861
CID 459861
CID 459876
CID 459876
CID 485173
CID 485173
CID 9950824
CID 9950824
CID 54888
CID 54888

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).