N-(2-chloroethylideneamino)-3-nitroaniline

C8H8ClN3O2 — CID 110842338

IUPACN-(2-chloroethylideneamino)-3-nitroaniline
SMILESO=[N+]([O-])c1cccc(NN=CCCl)c1
InChIInChI=1S/C8H8ClN3O2/c9-4-5-10-11-7-2-1-3-8(6-7)12(13)14/h1-3,5-6,11H,4H2
InChIKeyLWJIPGURNMTQAY-UHFFFAOYSA-N
MW213.62 g/mol
LogP2.23
Rot. Bonds4

About N-(2-chloroethylideneamino)-3-nitroaniline

N-(2-chloroethylideneamino)-3-nitroaniline (PubChem CID 110842338) has the molecular formula C8H8ClN3O2 and a molecular weight of 213.62 g/mol. Its IUPAC name is N-(2-chloroethylideneamino)-3-nitroaniline.

Molecular Properties

Compound NameN-(2-chloroethylideneamino)-3-nitroaniline
PubChem CID110842338
Molecular FormulaC8H8ClN3O2
Molecular Weight213.62 g/mol
Exact Mass213.03
IUPAC NameN-(2-chloroethylideneamino)-3-nitroaniline
SMILESO=[N+]([O-])c1cccc(NN=CCCl)c1
InChIInChI=1S/C8H8ClN3O2/c9-4-5-10-11-7-2-1-3-8(6-7)12(13)14/h1-3,5-6,11H,4H2
InChIKeyLWJIPGURNMTQAY-UHFFFAOYSA-N
XLogP2.23
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

N-[(E)-ethylideneamino]-3-nitroaniline
CID 13200787
N-[(Z)-2-ethylbutylideneamino]-3-nitroaniline
CID 9077557
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-nitroaniline
CID 6174360
3-chloro-N-[(Z)-(3-nitrophenyl)methylideneamino]aniline
CID 9076615
3-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]aniline
CID 3634542
3,4-dichloro-N-[(3-nitrophenyl)methylideneamino]aniline
CID 78596754
3-[(Z)-[(3-nitrophenyl)hydrazinylidene]methyl]phenol
CID 9077514
3-nitro-N-[(4-phenylphenyl)methylideneamino]aniline
CID 5110407
N-[(2-methylphenyl)methylideneamino]-3-nitroaniline
CID 4617596
3-nitro-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline
CID 9077539
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-3-nitroaniline
CID 9077545
N-[(4-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 3290260

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethylideneamino)-3-nitroaniline?
The IUPAC name of N-(2-chloroethylideneamino)-3-nitroaniline (CID 110842338) is N-(2-chloroethylideneamino)-3-nitroaniline.
What is the SMILES notation for N-(2-chloroethylideneamino)-3-nitroaniline?
The canonical SMILES for N-(2-chloroethylideneamino)-3-nitroaniline is O=[N+]([O-])c1cccc(NN=CCCl)c1.
What is the InChIKey of N-(2-chloroethylideneamino)-3-nitroaniline?
The InChIKey is LWJIPGURNMTQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3O2/c9-4-5-10-11-7-2-1-3-8(6-7)12(13)14/h1-3,5-6,11H,4H2.
What are the key properties of N-(2-chloroethylideneamino)-3-nitroaniline?
N-(2-chloroethylideneamino)-3-nitroaniline has a molecular weight of 213.62 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethylideneamino)-3-nitroaniline is sourced from PubChem (CID 110842338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).