3-nitro-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline

C15H15N3O2 — CID 9077539

IUPAC3-nitro-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline
SMILESC[C@H](/C=N\Nc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C15H15N3O2/c1-12(13-6-3-2-4-7-13)11-16-17-14-8-5-9-15(10-14)18(19)20/h2-12,17H,1H3/b16-11-/t12-/m1/s1
InChIKeyBQGYZWGJZZTKTI-COOUDCDJSA-N
MW269.30 g/mol
LogP3.80
Rot. Bonds5

About 3-nitro-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline

3-nitro-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline (PubChem CID 9077539) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-nitro-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline.

Molecular Properties

Compound Name3-nitro-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline
PubChem CID9077539
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name3-nitro-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline
SMILESC[C@H](/C=N\Nc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C15H15N3O2/c1-12(13-6-3-2-4-7-13)11-16-17-14-8-5-9-15(10-14)18(19)20/h2-12,17H,1H3/b16-11-/t12-/m1/s1
InChIKeyBQGYZWGJZZTKTI-COOUDCDJSA-N
XLogP3.80
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.80
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)-2-ethylbutylideneamino]-3-nitroaniline
CID 9077557
N-[(E)-ethylideneamino]-3-nitroaniline
CID 13200787
3-nitro-N-[(4-phenylphenyl)methylideneamino]aniline
CID 5110407
N-[(2-methylphenyl)methylideneamino]-3-nitroaniline
CID 4617596
N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-3-nitroaniline
CID 6908593
3-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]aniline
CID 3634542
3-nitro-N-[(Z)-1-phenylpropylideneamino]aniline
CID 9077469
N-(2-chloroethylideneamino)-3-nitroaniline
CID 110842338
3-nitro-N-[(4-propan-2-ylsulfanylphenyl)methylideneamino]aniline
CID 110842339
4-chloro-N-(2-phenylpropylideneamino)aniline
CID 84902614
1-but-3-en-2-yl-3-nitrobenzene
CID 10012463
N-[(Z)-(2-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 6051173

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline?
The IUPAC name of 3-nitro-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline (CID 9077539) is 3-nitro-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline.
What is the SMILES notation for 3-nitro-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline?
The canonical SMILES for 3-nitro-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline is C[C@H](/C=N\Nc1cccc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of 3-nitro-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline?
The InChIKey is BQGYZWGJZZTKTI-COOUDCDJSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-12(13-6-3-2-4-7-13)11-16-17-14-8-5-9-15(10-14)18(19)20/h2-12,17H,1H3/b16-11-/t12-/m1/s1.
What are the key properties of 3-nitro-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline?
3-nitro-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline has a molecular weight of 269.30 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline is sourced from PubChem (CID 9077539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).