N-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4-nitroaniline

C16H21N3O2 — CID 6383941

IUPACN-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4-nitroaniline
SMILESCC(C)=CCC/C(C)=C/C=N\Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H21N3O2/c1-13(2)5-4-6-14(3)11-12-17-18-15-7-9-16(10-8-15)19(20)21/h5,7-12,18H,4,6H2,1-3H3/b14-11+,17-12-
InChIKeyQBTJRKUTEZMZHT-YYMXQEISSA-N
MW287.36 g/mol
LogP4.69
Rot. Bonds7

About N-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4-nitroaniline

N-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4-nitroaniline (PubChem CID 6383941) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4-nitroaniline.

Molecular Properties

Compound NameN-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4-nitroaniline
PubChem CID6383941
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4-nitroaniline
SMILESCC(C)=CCC/C(C)=C/C=N\Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H21N3O2/c1-13(2)5-4-6-14(3)11-12-17-18-15-7-9-16(10-8-15)19(20)21/h5,7-12,18H,4,6H2,1-3H3/b14-11+,17-12-
InChIKeyQBTJRKUTEZMZHT-YYMXQEISSA-N
XLogP4.69
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

5-[(4-nitrophenyl)hydrazinylidene]pent-3-en-2-one
CID 131887668
N-(3,7-dimethylocta-2,6-dienylideneamino)-2-nitrobenzamide
CID 535330
N-[(E)-butylideneamino]-4-nitroaniline
CID 11095804
(1E)-1-[(4-nitrophenyl)hydrazinylidene]pentane-2,4-dione
CID 141451524
N-[(Z)-4-methylpent-3-en-2-ylideneamino]-4-nitroaniline
CID 6373786
N-[(E)-[(Z)-3-methylpent-2-enylidene]amino]-2,4-dinitroaniline
CID 21233701
(1E)-N-(4-nitrophenyl)ethanehydrazonoyl chloride
CID 6518748
(2E)-2-[(4-nitrophenyl)hydrazinylidene]acetic acid
CID 11816613
[(2E,6E)-3,7-dimethyl-8-(4-nitroanilino)octa-2,6-dienyl] acetate
CID 102379340
N-[(E)-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]methylideneamino]-2,4-dinitroaniline
CID 171976349
N-(4-nitroanilino)ethanimidoyl cyanide
CID 150448638
4-nitro-N-[(Z)-2,2,2-trifluoroethylideneamino]aniline
CID 70056050

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4-nitroaniline?
The IUPAC name of N-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4-nitroaniline (CID 6383941) is N-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4-nitroaniline.
What is the SMILES notation for N-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4-nitroaniline?
The canonical SMILES for N-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4-nitroaniline is CC(C)=CCC/C(C)=C/C=N\Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4-nitroaniline?
The InChIKey is QBTJRKUTEZMZHT-YYMXQEISSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-13(2)5-4-6-14(3)11-12-17-18-15-7-9-16(10-8-15)19(20)21/h5,7-12,18H,4,6H2,1-3H3/b14-11+,17-12-.
What are the key properties of N-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4-nitroaniline?
N-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4-nitroaniline has a molecular weight of 287.36 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4-nitroaniline is sourced from PubChem (CID 6383941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).