N-[(E)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide

C19H17Br3N4O4 — CID 16760828

IUPACN-[(E)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
SMILESO=C(COc1c(Br)cc(Br)cc1Br)N/N=C/c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17Br3N4O4/c20-13-8-14(21)19(15(22)9-13)30-11-18(27)24-23-10-12-3-4-16(17(7-12)26(28)29)25-5-1-2-6-25/h3-4,7-10H,1-2,5-6,11H2,(H,24,27)/b23-10+
InChIKeyDGGPTSKHZTUJDH-AUEPDCJTSA-N
MW605.08 g/mol
LogP5.01
Rot. Bonds7

About N-[(E)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide

N-[(E)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide (PubChem CID 16760828) has the molecular formula C19H17Br3N4O4 and a molecular weight of 605.08 g/mol. Its IUPAC name is N-[(E)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
PubChem CID16760828
Molecular FormulaC19H17Br3N4O4
Molecular Weight605.08 g/mol
Exact Mass601.88
IUPAC NameN-[(E)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
SMILESO=C(COc1c(Br)cc(Br)cc1Br)N/N=C/c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17Br3N4O4/c20-13-8-14(21)19(15(22)9-13)30-11-18(27)24-23-10-12-3-4-16(17(7-12)26(28)29)25-5-1-2-6-25/h3-4,7-10H,1-2,5-6,11H2,(H,24,27)/b23-10+
InChIKeyDGGPTSKHZTUJDH-AUEPDCJTSA-N
XLogP5.01
TPSA97.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.08
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 3823669
N-[(Z)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 6229195
N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 3388100
N-[(Z)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-2-carboxamide
CID 5347393
N-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2-(2,3,5-trichlorophenoxy)acetamide
CID 126016119
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 6885676
N-[(E)-(4-hydroxy-3-iodophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 135679327
N-[(Z)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 6219660
[3-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 2852890
N-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide
CID 4836900
2-(4-bromo-2-nitrophenoxy)-N-[(Z)-(4-bromophenyl)methylideneamino]acetamide
CID 41270248
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
CID 25247253

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide?
The IUPAC name of N-[(E)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide (CID 16760828) is N-[(E)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide.
What is the SMILES notation for N-[(E)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide?
The canonical SMILES for N-[(E)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide is O=C(COc1c(Br)cc(Br)cc1Br)N/N=C/c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide?
The InChIKey is DGGPTSKHZTUJDH-AUEPDCJTSA-N. The full InChI is InChI=1S/C19H17Br3N4O4/c20-13-8-14(21)19(15(22)9-13)30-11-18(27)24-23-10-12-3-4-16(17(7-12)26(28)29)25-5-1-2-6-25/h3-4,7-10H,1-2,5-6,11H2,(H,24,27)/b23-10+.
What are the key properties of N-[(E)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide?
N-[(E)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide has a molecular weight of 605.08 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide is sourced from PubChem (CID 16760828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).