N-[(Z)-2-ethylbutylideneamino]-3-nitroaniline

C12H17N3O2 — CID 9077557

IUPACN-[(Z)-2-ethylbutylideneamino]-3-nitroaniline
SMILESCCC(/C=N\Nc1cccc([N+](=O)[O-])c1)CC
InChIInChI=1S/C12H17N3O2/c1-3-10(4-2)9-13-14-11-6-5-7-12(8-11)15(16)17/h5-10,14H,3-4H2,1-2H3/b13-9-
InChIKeyGSZBFPUMAHNUJC-LCYFTJDESA-N
MW235.29 g/mol
LogP3.43
Rot. Bonds6

About N-[(Z)-2-ethylbutylideneamino]-3-nitroaniline

N-[(Z)-2-ethylbutylideneamino]-3-nitroaniline (PubChem CID 9077557) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is N-[(Z)-2-ethylbutylideneamino]-3-nitroaniline.

Molecular Properties

Compound NameN-[(Z)-2-ethylbutylideneamino]-3-nitroaniline
PubChem CID9077557
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC NameN-[(Z)-2-ethylbutylideneamino]-3-nitroaniline
SMILESCCC(/C=N\Nc1cccc([N+](=O)[O-])c1)CC
InChIInChI=1S/C12H17N3O2/c1-3-10(4-2)9-13-14-11-6-5-7-12(8-11)15(16)17/h5-10,14H,3-4H2,1-2H3/b13-9-
InChIKeyGSZBFPUMAHNUJC-LCYFTJDESA-N
XLogP3.43
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(E)-ethylideneamino]-3-nitroaniline
CID 13200787
3-nitro-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline
CID 9077539
N-(2-chloroethylideneamino)-3-nitroaniline
CID 110842338
3-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]aniline
CID 3634542
N-[(Z)-2-ethylbutylideneamino]-5-nitropyridin-2-amine
CID 5355685
N-[(2-methylphenyl)methylideneamino]-3-nitroaniline
CID 4617596
N-[(3-ethoxyphenyl)methylideneamino]-3-nitroaniline
CID 110842391
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-3-nitroaniline
CID 9077545
3-nitro-N-[(4-propan-2-ylsulfanylphenyl)methylideneamino]aniline
CID 110842339
N-[(4-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 3290260
1-N-(3-nitrophenyl)butane-1,2-diamine
CID 63730793
3-[(Z)-[(3-nitrophenyl)hydrazinylidene]methyl]phenol
CID 9077514

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-ethylbutylideneamino]-3-nitroaniline?
The IUPAC name of N-[(Z)-2-ethylbutylideneamino]-3-nitroaniline (CID 9077557) is N-[(Z)-2-ethylbutylideneamino]-3-nitroaniline.
What is the SMILES notation for N-[(Z)-2-ethylbutylideneamino]-3-nitroaniline?
The canonical SMILES for N-[(Z)-2-ethylbutylideneamino]-3-nitroaniline is CCC(/C=N\Nc1cccc([N+](=O)[O-])c1)CC.
What is the InChIKey of N-[(Z)-2-ethylbutylideneamino]-3-nitroaniline?
The InChIKey is GSZBFPUMAHNUJC-LCYFTJDESA-N. The full InChI is InChI=1S/C12H17N3O2/c1-3-10(4-2)9-13-14-11-6-5-7-12(8-11)15(16)17/h5-10,14H,3-4H2,1-2H3/b13-9-.
What are the key properties of N-[(Z)-2-ethylbutylideneamino]-3-nitroaniline?
N-[(Z)-2-ethylbutylideneamino]-3-nitroaniline has a molecular weight of 235.29 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-ethylbutylideneamino]-3-nitroaniline is sourced from PubChem (CID 9077557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).