N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide

C16H13ClN4O6 — CID 5061893

IUPACN-[(4-chloro-3-nitrophenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide
SMILESCC(Oc1ccccc1[N+](=O)[O-])C(=O)NN=Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13ClN4O6/c1-10(27-15-5-3-2-4-13(15)20(23)24)16(22)19-18-9-11-6-7-12(17)14(8-11)21(25)26/h2-10H,1H3,(H,19,22)
InChIKeyPSRRYODZTSVIIV-UHFFFAOYSA-N
MW392.76 g/mol
LogP3.07
Rot. Bonds7

About N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide

N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide (PubChem CID 5061893) has the molecular formula C16H13ClN4O6 and a molecular weight of 392.76 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide
PubChem CID5061893
Molecular FormulaC16H13ClN4O6
Molecular Weight392.76 g/mol
Exact Mass392.05
IUPAC NameN-[(4-chloro-3-nitrophenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide
SMILESCC(Oc1ccccc1[N+](=O)[O-])C(=O)NN=Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13ClN4O6/c1-10(27-15-5-3-2-4-13(15)20(23)24)16(22)19-18-9-11-6-7-12(17)14(8-11)21(25)26/h2-10H,1H3,(H,19,22)
InChIKeyPSRRYODZTSVIIV-UHFFFAOYSA-N
XLogP3.07
TPSA136.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.76
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-chloro-3-nitrophenyl)methylideneamino]-2-naphthalen-2-yloxypropanamide
CID 4939956
(2R)-2-(2-bromo-4-methylphenoxy)-N-[(4-chloro-3-nitrophenyl)methylideneamino]propanamide
CID 1183451
2-(2-bromo-4-methylphenoxy)-N-[(4-chloro-3-nitrophenyl)methylideneamino]propanamide
CID 2789100
(2R)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 136766871
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 3446462
N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 3961255
methyl N-[(4-chloro-3-nitrophenyl)methylideneamino]carbamate
CID 909430
[2-ethoxy-4-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 4547099
N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-propoxybenzamide
CID 4931391
[3-(4-chlorobenzoyl)oxy-4-[(Z)-[[(2S)-2-(2-nitrophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 99694848
(2S)-N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 5434404
N-(4-chlorophenyl)-2-(2-nitrophenoxy)propanamide
CID 4943658

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide (CID 5061893) is N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide is CC(Oc1ccccc1[N+](=O)[O-])C(=O)NN=Cc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide?
The InChIKey is PSRRYODZTSVIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O6/c1-10(27-15-5-3-2-4-13(15)20(23)24)16(22)19-18-9-11-6-7-12(17)14(8-11)21(25)26/h2-10H,1H3,(H,19,22).
What are the key properties of N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide?
N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide has a molecular weight of 392.76 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide is sourced from PubChem (CID 5061893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).