N-[[2-[1-[(2,4-dinitrophenyl)hydrazinylidene]propan-2-yl]-5-methylcyclopentyl]methylideneamino]-2,4-dinitroaniline

C22H24N8O8 — CID 132993789

IUPACN-[[2-[1-[(2,4-dinitrophenyl)hydrazinylidene]propan-2-yl]-5-methylcyclopentyl]methylideneamino]-2,4-dinitroaniline
SMILESCC(C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CCC(C)C1C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C22H24N8O8/c1-13-3-6-17(14(2)11-23-25-19-7-4-15(27(31)32)9-21(19)29(35)36)18(13)12-24-26-20-8-5-16(28(33)34)10-22(20)30(37)38/h4-5,7-14,17-18,25-26H,3,6H2,1-2H3
InChIKeySCNCMQWVAQHERI-UHFFFAOYSA-N
MW528.48 g/mol
LogP5.11
Rot. Bonds11

About N-[[2-[1-[(2,4-dinitrophenyl)hydrazinylidene]propan-2-yl]-5-methylcyclopentyl]methylideneamino]-2,4-dinitroaniline

N-[[2-[1-[(2,4-dinitrophenyl)hydrazinylidene]propan-2-yl]-5-methylcyclopentyl]methylideneamino]-2,4-dinitroaniline (PubChem CID 132993789) has the molecular formula C22H24N8O8 and a molecular weight of 528.48 g/mol. Its IUPAC name is N-[[2-[1-[(2,4-dinitrophenyl)hydrazinylidene]propan-2-yl]-5-methylcyclopentyl]methylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[[2-[1-[(2,4-dinitrophenyl)hydrazinylidene]propan-2-yl]-5-methylcyclopentyl]methylideneamino]-2,4-dinitroaniline
PubChem CID132993789
Molecular FormulaC22H24N8O8
Molecular Weight528.48 g/mol
Exact Mass528.17
IUPAC NameN-[[2-[1-[(2,4-dinitrophenyl)hydrazinylidene]propan-2-yl]-5-methylcyclopentyl]methylideneamino]-2,4-dinitroaniline
SMILESCC(C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CCC(C)C1C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C22H24N8O8/c1-13-3-6-17(14(2)11-23-25-19-7-4-15(27(31)32)9-21(19)29(35)36)18(13)12-24-26-20-8-5-16(28(33)34)10-22(20)30(37)38/h4-5,7-14,17-18,25-26H,3,6H2,1-2H3
InChIKeySCNCMQWVAQHERI-UHFFFAOYSA-N
XLogP5.11
TPSA221.34 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500528.48
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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)-cyclopropylmethylideneamino]-2,4-dinitroaniline
CID 14950104
N-[(E)-[(2S)-2-methylsulfanylpropylidene]amino]-2,4-dinitroaniline
CID 92529730
N-[(E)-[(1S,6S)-6-methyl-4-propan-2-ylcyclohex-3-en-1-yl]methylideneamino]-2,4-dinitroaniline
CID 177384712
2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]cyclohexane-1-carboxylic acid
CID 54612165
N-[(Z)-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2,4-dinitroaniline
CID 7302065
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-2,4-dinitroaniline
CID 9016180
2,4-dinitro-N-[(2-phenyloxolan-3-yl)methylideneamino]aniline
CID 3604194
2,4-dinitro-N-[(Z)-[(3R)-3,5,5-trimethylcyclopenten-1-yl]methylideneamino]aniline
CID 7655025
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 51056576
N-[(E)-3-aminopropylideneamino]-2,4-dinitroaniline
CID 22462640
N-[(E)-(2-chloro-2-methylpropylidene)amino]-2,4-dinitroaniline
CID 22764781

Frequently Asked Questions

What is the IUPAC name of N-[[2-[1-[(2,4-dinitrophenyl)hydrazinylidene]propan-2-yl]-5-methylcyclopentyl]methylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[[2-[1-[(2,4-dinitrophenyl)hydrazinylidene]propan-2-yl]-5-methylcyclopentyl]methylideneamino]-2,4-dinitroaniline (CID 132993789) is N-[[2-[1-[(2,4-dinitrophenyl)hydrazinylidene]propan-2-yl]-5-methylcyclopentyl]methylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[[2-[1-[(2,4-dinitrophenyl)hydrazinylidene]propan-2-yl]-5-methylcyclopentyl]methylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[[2-[1-[(2,4-dinitrophenyl)hydrazinylidene]propan-2-yl]-5-methylcyclopentyl]methylideneamino]-2,4-dinitroaniline is CC(C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CCC(C)C1C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[[2-[1-[(2,4-dinitrophenyl)hydrazinylidene]propan-2-yl]-5-methylcyclopentyl]methylideneamino]-2,4-dinitroaniline?
The InChIKey is SCNCMQWVAQHERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O8/c1-13-3-6-17(14(2)11-23-25-19-7-4-15(27(31)32)9-21(19)29(35)36)18(13)12-24-26-20-8-5-16(28(33)34)10-22(20)30(37)38/h4-5,7-14,17-18,25-26H,3,6H2,1-2H3.
What are the key properties of N-[[2-[1-[(2,4-dinitrophenyl)hydrazinylidene]propan-2-yl]-5-methylcyclopentyl]methylideneamino]-2,4-dinitroaniline?
N-[[2-[1-[(2,4-dinitrophenyl)hydrazinylidene]propan-2-yl]-5-methylcyclopentyl]methylideneamino]-2,4-dinitroaniline has a molecular weight of 528.48 g/mol, XLogP of 5.11, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[1-[(2,4-dinitrophenyl)hydrazinylidene]propan-2-yl]-5-methylcyclopentyl]methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 132993789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).