N-[(E)-3-methylbutan-2-ylideneamino]-2-nitroaniline

C11H15N3O2 — CID 12591072

IUPACN-[(E)-3-methylbutan-2-ylideneamino]-2-nitroaniline
SMILESC/C(=N\Nc1ccccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C11H15N3O2/c1-8(2)9(3)12-13-10-6-4-5-7-11(10)14(15)16/h4-8,13H,1-3H3/b12-9+
InChIKeyFTVMLIHYKIMPIU-FMIVXFBMSA-N
MW221.26 g/mol
LogP3.04
Rot. Bonds4

About N-[(E)-3-methylbutan-2-ylideneamino]-2-nitroaniline

N-[(E)-3-methylbutan-2-ylideneamino]-2-nitroaniline (PubChem CID 12591072) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is N-[(E)-3-methylbutan-2-ylideneamino]-2-nitroaniline.

Molecular Properties

Compound NameN-[(E)-3-methylbutan-2-ylideneamino]-2-nitroaniline
PubChem CID12591072
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC NameN-[(E)-3-methylbutan-2-ylideneamino]-2-nitroaniline
SMILESC/C(=N\Nc1ccccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C11H15N3O2/c1-8(2)9(3)12-13-10-6-4-5-7-11(10)14(15)16/h4-8,13H,1-3H3/b12-9+
InChIKeyFTVMLIHYKIMPIU-FMIVXFBMSA-N
XLogP3.04
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 53.04
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-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-2-nitroaniline
CID 9059152
2-nitro-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]aniline
CID 9059014
N-[(Z)-3-methylbutan-2-ylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 6084867
2-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]phenol
CID 135403129
N-[(E)-1-cyclopropylethylideneamino]-2-nitroaniline
CID 6326525
ethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate
CID 129431843
2-[(E)-C-methyl-N-(2-nitroanilino)carbonimidoyl]benzene-1,3-diol;hydrate
CID 139083211
methyl N-(2-nitrophenyl)propanehydrazonate
CID 27210078
2-nitro-N-[(E)-1-phenylpropylideneamino]aniline
CID 6132206
N-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-2-nitroaniline
CID 9059030
2-nitro-N-[(E)-[(2Z)-2-[(2-nitrophenyl)hydrazinylidene]ethylidene]amino]aniline
CID 27137964
azane;2-nitro-N-propan-2-ylaniline
CID 174872000

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-methylbutan-2-ylideneamino]-2-nitroaniline?
The IUPAC name of N-[(E)-3-methylbutan-2-ylideneamino]-2-nitroaniline (CID 12591072) is N-[(E)-3-methylbutan-2-ylideneamino]-2-nitroaniline.
What is the SMILES notation for N-[(E)-3-methylbutan-2-ylideneamino]-2-nitroaniline?
The canonical SMILES for N-[(E)-3-methylbutan-2-ylideneamino]-2-nitroaniline is C/C(=N\Nc1ccccc1[N+](=O)[O-])C(C)C.
What is the InChIKey of N-[(E)-3-methylbutan-2-ylideneamino]-2-nitroaniline?
The InChIKey is FTVMLIHYKIMPIU-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-8(2)9(3)12-13-10-6-4-5-7-11(10)14(15)16/h4-8,13H,1-3H3/b12-9+.
What are the key properties of N-[(E)-3-methylbutan-2-ylideneamino]-2-nitroaniline?
N-[(E)-3-methylbutan-2-ylideneamino]-2-nitroaniline has a molecular weight of 221.26 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-methylbutan-2-ylideneamino]-2-nitroaniline is sourced from PubChem (CID 12591072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).