N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-2-nitroaniline

C12H17N3O2 — CID 9059152

IUPACN-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-2-nitroaniline
SMILESCC[C@H](C)/C(C)=N\Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O2/c1-4-9(2)10(3)13-14-11-7-5-6-8-12(11)15(16)17/h5-9,14H,4H2,1-3H3/b13-10-/t9-/m0/s1
InChIKeyYIMDIEHLEXOIOS-FWSONLODSA-N
MW235.29 g/mol
LogP3.43
Rot. Bonds5

About N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-2-nitroaniline

N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-2-nitroaniline (PubChem CID 9059152) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-2-nitroaniline.

Molecular Properties

Compound NameN-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-2-nitroaniline
PubChem CID9059152
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC NameN-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-2-nitroaniline
SMILESCC[C@H](C)/C(C)=N\Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O2/c1-4-9(2)10(3)13-14-11-7-5-6-8-12(11)15(16)17/h5-9,14H,4H2,1-3H3/b13-10-/t9-/m0/s1
InChIKeyYIMDIEHLEXOIOS-FWSONLODSA-N
XLogP3.43
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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'}

Analyze N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-3-methylbutan-2-ylideneamino]-2-nitroaniline
CID 12591072
ethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate
CID 129431843
methyl N-(2-nitrophenyl)propanehydrazonate
CID 27210078
2-nitro-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]aniline
CID 9059014
2-nitro-N-[(E)-1-phenylpropylideneamino]aniline
CID 6132206
2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
CID 46519537
N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 9060765
N-[(E)-1-cyclopropylethylideneamino]-2-nitroaniline
CID 6326525
2-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]phenol
CID 135403129
2-[(E)-C-methyl-N-(2-nitroanilino)carbonimidoyl]benzene-1,3-diol;hydrate
CID 139083211
N-(2-methylbutyl)-2-nitroaniline
CID 43718114
N,N-diethyl-2-[(2Z)-2-[(3R)-3-methylpentan-2-ylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 9060854

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-2-nitroaniline?
The IUPAC name of N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-2-nitroaniline (CID 9059152) is N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-2-nitroaniline.
What is the SMILES notation for N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-2-nitroaniline?
The canonical SMILES for N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-2-nitroaniline is CC[C@H](C)/C(C)=N\Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-2-nitroaniline?
The InChIKey is YIMDIEHLEXOIOS-FWSONLODSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-4-9(2)10(3)13-14-11-7-5-6-8-12(11)15(16)17/h5-9,14H,4H2,1-3H3/b13-10-/t9-/m0/s1.
What are the key properties of N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-2-nitroaniline?
N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-2-nitroaniline has a molecular weight of 235.29 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-2-nitroaniline is sourced from PubChem (CID 9059152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).