N-[(2-chloro-5-nitrophenyl)methylideneamino]hexanamide

C13H16ClN3O3 — CID 4955557

IUPACN-[(2-chloro-5-nitrophenyl)methylideneamino]hexanamide
SMILESCCCCCC(=O)NN=Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H16ClN3O3/c1-2-3-4-5-13(18)16-15-9-10-8-11(17(19)20)6-7-12(10)14/h6-9H,2-5H2,1H3,(H,16,18)
InChIKeyCSIPRXKMWIDBBM-UHFFFAOYSA-N
MW297.74 g/mol
LogP3.28
Rot. Bonds7

About N-[(2-chloro-5-nitrophenyl)methylideneamino]hexanamide

N-[(2-chloro-5-nitrophenyl)methylideneamino]hexanamide (PubChem CID 4955557) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methylideneamino]hexanamide.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methylideneamino]hexanamide
PubChem CID4955557
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC NameN-[(2-chloro-5-nitrophenyl)methylideneamino]hexanamide
SMILESCCCCCC(=O)NN=Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H16ClN3O3/c1-2-3-4-5-13(18)16-15-9-10-8-11(17(19)20)6-7-12(10)14/h6-9H,2-5H2,1H3,(H,16,18)
InChIKeyCSIPRXKMWIDBBM-UHFFFAOYSA-N
XLogP3.28
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

1,3-bis[(E)-(2-chloro-5-nitrophenyl)methylideneamino]urea
CID 126842911
2-(4-tert-butylphenyl)-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide
CID 126259033
N-(2-chloro-4-nitrophenyl)heptanamide
CID 3321854
N-[(2-chloro-5-nitrophenyl)methylideneamino]-4-(1H-indol-3-yl)butanamide
CID 4517188
(E)-1-(2-chloro-5-nitrophenyl)hept-1-en-3-one
CID 56652756
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]methanamine
CID 94841683
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-methylbenzamide
CID 5417751
3-bromo-N-[2-[(2E)-2-[(2-chloro-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 51061358
(2S)-2-benzylsulfanyl-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]propanamide
CID 7258544
N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(3-chlorophenoxy)acetamide
CID 96881501
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 126030514
N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(N-methylsulfonylanilino)acetamide
CID 6876829

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methylideneamino]hexanamide?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methylideneamino]hexanamide (CID 4955557) is N-[(2-chloro-5-nitrophenyl)methylideneamino]hexanamide.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methylideneamino]hexanamide?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methylideneamino]hexanamide is CCCCCC(=O)NN=Cc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methylideneamino]hexanamide?
The InChIKey is CSIPRXKMWIDBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c1-2-3-4-5-13(18)16-15-9-10-8-11(17(19)20)6-7-12(10)14/h6-9H,2-5H2,1H3,(H,16,18).
What are the key properties of N-[(2-chloro-5-nitrophenyl)methylideneamino]hexanamide?
N-[(2-chloro-5-nitrophenyl)methylideneamino]hexanamide has a molecular weight of 297.74 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methylideneamino]hexanamide is sourced from PubChem (CID 4955557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).