N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-3-nitroaniline

C16H15N3O2 — CID 6908593

IUPACN-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-3-nitroaniline
SMILESCC(=C/c1ccccc1)/C=N/Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O2/c1-13(10-14-6-3-2-4-7-14)12-17-18-15-8-5-9-16(11-15)19(20)21/h2-12,18H,1H3/b13-10-,17-12+
InChIKeyLVQYYFCUCOSWQR-LQLZSPBTSA-N
MW281.31 g/mol
LogP4.10
Rot. Bonds5

About N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-3-nitroaniline

N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-3-nitroaniline (PubChem CID 6908593) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-3-nitroaniline.

Molecular Properties

Compound NameN-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-3-nitroaniline
PubChem CID6908593
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC NameN-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-3-nitroaniline
SMILESCC(=C/c1ccccc1)/C=N/Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O2/c1-13(10-14-6-3-2-4-7-14)12-17-18-15-8-5-9-16(11-15)19(20)21/h2-12,18H,1H3/b13-10-,17-12+
InChIKeyLVQYYFCUCOSWQR-LQLZSPBTSA-N
XLogP4.10
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 54.10
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-[(Z)-[(3-nitrophenyl)hydrazinylidene]methyl]phenol
CID 9077514
3-nitro-N-[(4-phenylphenyl)methylideneamino]aniline
CID 5110407
3-nitro-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline
CID 9077539
N-[(4-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 3290260
N-[(2-methylphenyl)methylideneamino]-3-nitroaniline
CID 4617596
4-[(E,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylprop-1-enyl]phenol
CID 135590960
N-(2-chloroethylideneamino)-3-nitroaniline
CID 110842338
N-[(Z)-2-ethylbutylideneamino]-3-nitroaniline
CID 9077557
(1E,4Z)-2-methyl-5-(3-nitrophenyl)-1-phenylpenta-1,4-dien-3-one
CID 92900023
2-(2-bromo-4-nitrophenoxy)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 46502473
3-chloro-N-[(Z)-(3-nitrophenyl)methylideneamino]aniline
CID 9076615

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-3-nitroaniline?
The IUPAC name of N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-3-nitroaniline (CID 6908593) is N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-3-nitroaniline.
What is the SMILES notation for N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-3-nitroaniline?
The canonical SMILES for N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-3-nitroaniline is CC(=C/c1ccccc1)/C=N/Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-3-nitroaniline?
The InChIKey is LVQYYFCUCOSWQR-LQLZSPBTSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-13(10-14-6-3-2-4-7-14)12-17-18-15-8-5-9-16(11-15)19(20)21/h2-12,18H,1H3/b13-10-,17-12+.
What are the key properties of N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-3-nitroaniline?
N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-3-nitroaniline has a molecular weight of 281.31 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-3-nitroaniline is sourced from PubChem (CID 6908593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).