(2R)-N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide

C19H18BrN3O5 — CID 28839017

IUPAC(2R)-N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide
SMILESC=CCOc1ccc(Br)cc1/C=N\NC(=O)[C@@H](C)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H18BrN3O5/c1-3-10-27-17-9-8-15(20)11-14(17)12-21-22-19(24)13(2)28-18-7-5-4-6-16(18)23(25)26/h3-9,11-13H,1,10H2,2H3,(H,22,24)/b21-12-/t13-/m1/s1
InChIKeyLQVWPNQGAIIDQO-MUBJSKCLSA-N
MW448.27 g/mol
LogP3.84
Rot. Bonds9

About (2R)-N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide

(2R)-N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide (PubChem CID 28839017) has the molecular formula C19H18BrN3O5 and a molecular weight of 448.27 g/mol. Its IUPAC name is (2R)-N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide.

Molecular Properties

Compound Name(2R)-N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide
PubChem CID28839017
Molecular FormulaC19H18BrN3O5
Molecular Weight448.27 g/mol
Exact Mass447.04
IUPAC Name(2R)-N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide
SMILESC=CCOc1ccc(Br)cc1/C=N\NC(=O)[C@@H](C)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H18BrN3O5/c1-3-10-27-17-9-8-15(20)11-14(17)12-21-22-19(24)13(2)28-18-7-5-4-6-16(18)23(25)26/h3-9,11-13H,1,10H2,2H3,(H,22,24)/b21-12-/t13-/m1/s1
InChIKeyLQVWPNQGAIIDQO-MUBJSKCLSA-N
XLogP3.84
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.27
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

[4-bromo-2-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3810170
(2S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 28839107
(2R)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 28839102
(2S)-N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 5434404
(2R)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 136766871
N,N'-bis[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]butanediamide
CID 4097295
methyl 2-[4-bromo-2-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3536287
N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 5061893
[4-bromo-2-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6065706
(2R)-2-(2-nitrophenoxy)-N-prop-2-enylpropanamide
CID 9205576
2-nitro-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 54788854
[4-bromo-2-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 3404303

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide?
The IUPAC name of (2R)-N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide (CID 28839017) is (2R)-N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide.
What is the SMILES notation for (2R)-N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide?
The canonical SMILES for (2R)-N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide is C=CCOc1ccc(Br)cc1/C=N\NC(=O)[C@@H](C)Oc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2R)-N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide?
The InChIKey is LQVWPNQGAIIDQO-MUBJSKCLSA-N. The full InChI is InChI=1S/C19H18BrN3O5/c1-3-10-27-17-9-8-15(20)11-14(17)12-21-22-19(24)13(2)28-18-7-5-4-6-16(18)23(25)26/h3-9,11-13H,1,10H2,2H3,(H,22,24)/b21-12-/t13-/m1/s1.
What are the key properties of (2R)-N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide?
(2R)-N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide has a molecular weight of 448.27 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide is sourced from PubChem (CID 28839017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).