N-[(8-methyl-2,3-dihydro-1H-quinolin-4-ylidene)amino]-2,4-dinitroaniline

C16H15N5O4 — CID 165344798

IUPACN-[(8-methyl-2,3-dihydro-1H-quinolin-4-ylidene)amino]-2,4-dinitroaniline
SMILESCc1cccc2c1NCCC2=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N5O4/c1-10-3-2-4-12-13(7-8-17-16(10)12)18-19-14-6-5-11(20(22)23)9-15(14)21(24)25/h2-6,9,17,19H,7-8H2,1H3
InChIKeyLXKHRUQQHQLLSF-UHFFFAOYSA-N
MW341.33 g/mol
LogP3.44
Rot. Bonds4

About N-[(8-methyl-2,3-dihydro-1H-quinolin-4-ylidene)amino]-2,4-dinitroaniline

N-[(8-methyl-2,3-dihydro-1H-quinolin-4-ylidene)amino]-2,4-dinitroaniline (PubChem CID 165344798) has the molecular formula C16H15N5O4 and a molecular weight of 341.33 g/mol. Its IUPAC name is N-[(8-methyl-2,3-dihydro-1H-quinolin-4-ylidene)amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(8-methyl-2,3-dihydro-1H-quinolin-4-ylidene)amino]-2,4-dinitroaniline
PubChem CID165344798
Molecular FormulaC16H15N5O4
Molecular Weight341.33 g/mol
Exact Mass341.11
IUPAC NameN-[(8-methyl-2,3-dihydro-1H-quinolin-4-ylidene)amino]-2,4-dinitroaniline
SMILESCc1cccc2c1NCCC2=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N5O4/c1-10-3-2-4-12-13(7-8-17-16(10)12)18-19-14-6-5-11(20(22)23)9-15(14)21(24)25/h2-6,9,17,19H,7-8H2,1H3
InChIKeyLXKHRUQQHQLLSF-UHFFFAOYSA-N
XLogP3.44
TPSA122.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2,4-dinitroaniline
CID 5379027
N-[[7-[(2,4-dinitrophenyl)hydrazinylidene]-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienylidene]amino]-2,4-dinitroaniline
CID 6834381
N-[(2-chlorocyclohex-2-en-1-ylidene)amino]-2,4-dinitroaniline
CID 131887445
N-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)amino]-2,4-dinitroaniline
CID 2752978
N-[(Z)-(3-methylcyclohex-3-en-1-ylidene)amino]-2,4-dinitroaniline
CID 134125486
N-[(E)-(4-ethyl-5,8-dimethyl-3,4-dihydro-2H-phenanthren-1-ylidene)amino]-2,4-dinitroaniline
CID 54608470
2,4-dinitro-N-[(3,3,6,8-tetramethyl-2,4-dihydronaphthalen-1-ylidene)amino]aniline
CID 2796412
2,4-dinitro-N-[(E)-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylideneamino]aniline
CID 90482633
N-(2,4-dinitrophenyl)nitrous amide
CID 54504418
2,4-dinitro-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline
CID 5378904
2,4-dinitro-N-[(10-oxothioxanthen-9-ylidene)amino]aniline
CID 10982424
N-[(E)-(7-methyl-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]-4-nitroaniline
CID 135712949

Frequently Asked Questions

What is the IUPAC name of N-[(8-methyl-2,3-dihydro-1H-quinolin-4-ylidene)amino]-2,4-dinitroaniline?
The IUPAC name of N-[(8-methyl-2,3-dihydro-1H-quinolin-4-ylidene)amino]-2,4-dinitroaniline (CID 165344798) is N-[(8-methyl-2,3-dihydro-1H-quinolin-4-ylidene)amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(8-methyl-2,3-dihydro-1H-quinolin-4-ylidene)amino]-2,4-dinitroaniline?
The canonical SMILES for N-[(8-methyl-2,3-dihydro-1H-quinolin-4-ylidene)amino]-2,4-dinitroaniline is Cc1cccc2c1NCCC2=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[(8-methyl-2,3-dihydro-1H-quinolin-4-ylidene)amino]-2,4-dinitroaniline?
The InChIKey is LXKHRUQQHQLLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O4/c1-10-3-2-4-12-13(7-8-17-16(10)12)18-19-14-6-5-11(20(22)23)9-15(14)21(24)25/h2-6,9,17,19H,7-8H2,1H3.
What are the key properties of N-[(8-methyl-2,3-dihydro-1H-quinolin-4-ylidene)amino]-2,4-dinitroaniline?
N-[(8-methyl-2,3-dihydro-1H-quinolin-4-ylidene)amino]-2,4-dinitroaniline has a molecular weight of 341.33 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8-methyl-2,3-dihydro-1H-quinolin-4-ylidene)amino]-2,4-dinitroaniline is sourced from PubChem (CID 165344798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).