(E)-1-(2-chloro-5-nitrophenyl)-N-(4-methylpiperazin-1-yl)methanimine

C12H15ClN4O2 — CID 170978138

IUPAC(E)-1-(2-chloro-5-nitrophenyl)-N-(4-methylpiperazin-1-yl)methanimine
SMILESCN1CCN(/N=C/c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C12H15ClN4O2/c1-15-4-6-16(7-5-15)14-9-10-8-11(17(18)19)2-3-12(10)13/h2-3,8-9H,4-7H2,1H3/b14-9+
InChIKeyPCWUIDKTMALGNW-NTEUORMPSA-N
MW282.73 g/mol
LogP1.83
Rot. Bonds3

About (E)-1-(2-chloro-5-nitrophenyl)-N-(4-methylpiperazin-1-yl)methanimine

(E)-1-(2-chloro-5-nitrophenyl)-N-(4-methylpiperazin-1-yl)methanimine (PubChem CID 170978138) has the molecular formula C12H15ClN4O2 and a molecular weight of 282.73 g/mol. Its IUPAC name is (E)-1-(2-chloro-5-nitrophenyl)-N-(4-methylpiperazin-1-yl)methanimine.

Molecular Properties

Compound Name(E)-1-(2-chloro-5-nitrophenyl)-N-(4-methylpiperazin-1-yl)methanimine
PubChem CID170978138
Molecular FormulaC12H15ClN4O2
Molecular Weight282.73 g/mol
Exact Mass282.09
IUPAC Name(E)-1-(2-chloro-5-nitrophenyl)-N-(4-methylpiperazin-1-yl)methanimine
SMILESCN1CCN(/N=C/c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C12H15ClN4O2/c1-15-4-6-16(7-5-15)14-9-10-8-11(17(18)19)2-3-12(10)13/h2-3,8-9H,4-7H2,1H3/b14-9+
InChIKeyPCWUIDKTMALGNW-NTEUORMPSA-N
XLogP1.83
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', '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

(E)-N-(4-benzylpiperazin-1-yl)-1-(2-chloro-5-nitrophenyl)methanimine
CID 6879178
(E)-1-(2-chloro-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6861205
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]methanamine
CID 94841683
(Z)-N-(4-methylpiperazin-1-yl)-1-[5-(4-nitrophenyl)furan-2-yl]methanimine
CID 5403502
2-[(Z)-morpholin-4-yliminomethyl]-4-nitrophenol
CID 135726926
2-[(2-chloro-5-nitrophenyl)methylideneamino]guanidine
CID 66841899
1-(2,3-dichlorophenyl)-N-(4-methylpiperazin-1-yl)methanimine
CID 2343708
1-(2-chloro-5-nitrophenyl)-N-[4-[4-[(2-chloro-5-nitrophenyl)methylideneamino]phenyl]phenyl]methanimine
CID 3109084
1-(2-chloro-5-nitrophenyl)-N-(4-chlorophenyl)methanimine
CID 792217
5-methyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135411322
1,3-bis[(E)-(2-chloro-5-nitrophenyl)methylideneamino]urea
CID 126842911
1-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-1,4-diazepane
CID 2838717

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-chloro-5-nitrophenyl)-N-(4-methylpiperazin-1-yl)methanimine?
The IUPAC name of (E)-1-(2-chloro-5-nitrophenyl)-N-(4-methylpiperazin-1-yl)methanimine (CID 170978138) is (E)-1-(2-chloro-5-nitrophenyl)-N-(4-methylpiperazin-1-yl)methanimine.
What is the SMILES notation for (E)-1-(2-chloro-5-nitrophenyl)-N-(4-methylpiperazin-1-yl)methanimine?
The canonical SMILES for (E)-1-(2-chloro-5-nitrophenyl)-N-(4-methylpiperazin-1-yl)methanimine is CN1CCN(/N=C/c2cc([N+](=O)[O-])ccc2Cl)CC1.
What is the InChIKey of (E)-1-(2-chloro-5-nitrophenyl)-N-(4-methylpiperazin-1-yl)methanimine?
The InChIKey is PCWUIDKTMALGNW-NTEUORMPSA-N. The full InChI is InChI=1S/C12H15ClN4O2/c1-15-4-6-16(7-5-15)14-9-10-8-11(17(18)19)2-3-12(10)13/h2-3,8-9H,4-7H2,1H3/b14-9+.
What are the key properties of (E)-1-(2-chloro-5-nitrophenyl)-N-(4-methylpiperazin-1-yl)methanimine?
(E)-1-(2-chloro-5-nitrophenyl)-N-(4-methylpiperazin-1-yl)methanimine has a molecular weight of 282.73 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-chloro-5-nitrophenyl)-N-(4-methylpiperazin-1-yl)methanimine is sourced from PubChem (CID 170978138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).