4-chloro-N-[(E)-1-nitropropylideneamino]aniline

C9H10ClN3O2 — CID 50886820

IUPAC4-chloro-N-[(E)-1-nitropropylideneamino]aniline
SMILESCC/C(=N\Nc1ccc(Cl)cc1)[N+](=O)[O-]
InChIInChI=1S/C9H10ClN3O2/c1-2-9(13(14)15)12-11-8-5-3-7(10)4-6-8/h3-6,11H,2H2,1H3/b12-9+
InChIKeyROCOEJFYHALDMD-FMIVXFBMSA-N
MW227.65 g/mol
LogP2.75
Rot. Bonds3

About 4-chloro-N-[(E)-1-nitropropylideneamino]aniline

4-chloro-N-[(E)-1-nitropropylideneamino]aniline (PubChem CID 50886820) has the molecular formula C9H10ClN3O2 and a molecular weight of 227.65 g/mol. Its IUPAC name is 4-chloro-N-[(E)-1-nitropropylideneamino]aniline.

Molecular Properties

Compound Name4-chloro-N-[(E)-1-nitropropylideneamino]aniline
PubChem CID50886820
Molecular FormulaC9H10ClN3O2
Molecular Weight227.65 g/mol
Exact Mass227.05
IUPAC Name4-chloro-N-[(E)-1-nitropropylideneamino]aniline
SMILESCC/C(=N\Nc1ccc(Cl)cc1)[N+](=O)[O-]
InChIInChI=1S/C9H10ClN3O2/c1-2-9(13(14)15)12-11-8-5-3-7(10)4-6-8/h3-6,11H,2H2,1H3/b12-9+
InChIKeyROCOEJFYHALDMD-FMIVXFBMSA-N
XLogP2.75
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

ethyl (4Z)-4-[(4-chlorophenyl)hydrazinylidene]-4-nitro-3-phenylbutanoate
CID 11257368
N-(4-chlorophenyl)ethanehydrazonoyl chloride
CID 86039764
3-[(4-chlorophenyl)hydrazinylidene]butan-2-one
CID 4562553
(6Z)-6-[(4-chlorophenyl)hydrazinylidene]heptanoic acid
CID 134858389
ethyl (1Z)-N-(4-chloroanilino)-2-oxopropanimidothioate
CID 51413538
4-chloro-N-[(E)-1-pyridin-4-ylpropylideneamino]aniline
CID 10220810
ethyl 2-bromo-2-[(4-chlorophenyl)hydrazinylidene]acetate
CID 71443533
(3E)-N-(4-chlorophenyl)-2,2-dimethyl-3-[(4-nitrophenyl)hydrazinylidene]butanamide
CID 15681749
(1E)-N-(4-nitrophenyl)ethanehydrazonoyl chloride
CID 6518748
(2E)-2-[(4-chlorophenyl)hydrazinylidene]-N-methyl-N-prop-2-enylbutanamide
CID 53483585
4-[(2Z)-2-(1-nitroethylidene)hydrazinyl]benzoic acid
CID 50887410
(1Z)-2-(4-chloroanilino)-N-(4-chlorophenyl)-2-oxoethanehydrazonoyl chloride
CID 15626985

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(E)-1-nitropropylideneamino]aniline?
The IUPAC name of 4-chloro-N-[(E)-1-nitropropylideneamino]aniline (CID 50886820) is 4-chloro-N-[(E)-1-nitropropylideneamino]aniline.
What is the SMILES notation for 4-chloro-N-[(E)-1-nitropropylideneamino]aniline?
The canonical SMILES for 4-chloro-N-[(E)-1-nitropropylideneamino]aniline is CC/C(=N\Nc1ccc(Cl)cc1)[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-[(E)-1-nitropropylideneamino]aniline?
The InChIKey is ROCOEJFYHALDMD-FMIVXFBMSA-N. The full InChI is InChI=1S/C9H10ClN3O2/c1-2-9(13(14)15)12-11-8-5-3-7(10)4-6-8/h3-6,11H,2H2,1H3/b12-9+.
What are the key properties of 4-chloro-N-[(E)-1-nitropropylideneamino]aniline?
4-chloro-N-[(E)-1-nitropropylideneamino]aniline has a molecular weight of 227.65 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-1-nitropropylideneamino]aniline is sourced from PubChem (CID 50886820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).