O-[4-[1-[1-methyl-5-[C-methyl-N-(4-nitrophenyl)carbonimidoyl]pyrrol-2-yl]ethylideneamino]phenoxy]hydroxylamine

C21H21N5O4 — CID 18719525

IUPACO-[4-[1-[1-methyl-5-[C-methyl-N-(4-nitrophenyl)carbonimidoyl]pyrrol-2-yl]ethylideneamino]phenoxy]hydroxylamine
SMILESC/C(=N\c1ccc(OON)cc1)c1ccc(/C(C)=N/c2ccc([N+](=O)[O-])cc2)n1C
InChIInChI=1S/C21H21N5O4/c1-14(23-16-4-8-18(9-5-16)26(27)28)20-12-13-21(25(20)3)15(2)24-17-6-10-19(11-7-17)29-30-22/h4-13H,22H2,1-3H3/b23-14+,24-15+
InChIKeyVDCOFVFNLMEDJS-OZEVPFDHSA-N
MW407.43 g/mol
LogP4.40
Rot. Bonds7

About O-[4-[1-[1-methyl-5-[C-methyl-N-(4-nitrophenyl)carbonimidoyl]pyrrol-2-yl]ethylideneamino]phenoxy]hydroxylamine

O-[4-[1-[1-methyl-5-[C-methyl-N-(4-nitrophenyl)carbonimidoyl]pyrrol-2-yl]ethylideneamino]phenoxy]hydroxylamine (PubChem CID 18719525) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is O-[4-[1-[1-methyl-5-[C-methyl-N-(4-nitrophenyl)carbonimidoyl]pyrrol-2-yl]ethylideneamino]phenoxy]hydroxylamine.

Molecular Properties

Compound NameO-[4-[1-[1-methyl-5-[C-methyl-N-(4-nitrophenyl)carbonimidoyl]pyrrol-2-yl]ethylideneamino]phenoxy]hydroxylamine
PubChem CID18719525
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC NameO-[4-[1-[1-methyl-5-[C-methyl-N-(4-nitrophenyl)carbonimidoyl]pyrrol-2-yl]ethylideneamino]phenoxy]hydroxylamine
SMILESC/C(=N\c1ccc(OON)cc1)c1ccc(/C(C)=N/c2ccc([N+](=O)[O-])cc2)n1C
InChIInChI=1S/C21H21N5O4/c1-14(23-16-4-8-18(9-5-16)26(27)28)20-12-13-21(25(20)3)15(2)24-17-6-10-19(11-7-17)29-30-22/h4-13H,22H2,1-3H3/b23-14+,24-15+
InChIKeyVDCOFVFNLMEDJS-OZEVPFDHSA-N
XLogP4.40
TPSA117.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-[4-[1-[1-methyl-5-[C-methyl-N-(4-nitrophenyl)carbonimidoyl]pyrrol-2-yl]ethylideneamino]phenoxy]hydroxylamine?
The IUPAC name of O-[4-[1-[1-methyl-5-[C-methyl-N-(4-nitrophenyl)carbonimidoyl]pyrrol-2-yl]ethylideneamino]phenoxy]hydroxylamine (CID 18719525) is O-[4-[1-[1-methyl-5-[C-methyl-N-(4-nitrophenyl)carbonimidoyl]pyrrol-2-yl]ethylideneamino]phenoxy]hydroxylamine.
What is the SMILES notation for O-[4-[1-[1-methyl-5-[C-methyl-N-(4-nitrophenyl)carbonimidoyl]pyrrol-2-yl]ethylideneamino]phenoxy]hydroxylamine?
The canonical SMILES for O-[4-[1-[1-methyl-5-[C-methyl-N-(4-nitrophenyl)carbonimidoyl]pyrrol-2-yl]ethylideneamino]phenoxy]hydroxylamine is C/C(=N\c1ccc(OON)cc1)c1ccc(/C(C)=N/c2ccc([N+](=O)[O-])cc2)n1C.
What is the InChIKey of O-[4-[1-[1-methyl-5-[C-methyl-N-(4-nitrophenyl)carbonimidoyl]pyrrol-2-yl]ethylideneamino]phenoxy]hydroxylamine?
The InChIKey is VDCOFVFNLMEDJS-OZEVPFDHSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-14(23-16-4-8-18(9-5-16)26(27)28)20-12-13-21(25(20)3)15(2)24-17-6-10-19(11-7-17)29-30-22/h4-13H,22H2,1-3H3/b23-14+,24-15+.
What are the key properties of O-[4-[1-[1-methyl-5-[C-methyl-N-(4-nitrophenyl)carbonimidoyl]pyrrol-2-yl]ethylideneamino]phenoxy]hydroxylamine?
O-[4-[1-[1-methyl-5-[C-methyl-N-(4-nitrophenyl)carbonimidoyl]pyrrol-2-yl]ethylideneamino]phenoxy]hydroxylamine has a molecular weight of 407.43 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-[4-[1-[1-methyl-5-[C-methyl-N-(4-nitrophenyl)carbonimidoyl]pyrrol-2-yl]ethylideneamino]phenoxy]hydroxylamine is sourced from PubChem (CID 18719525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).