N-(3H-inden-1-ylmethylideneamino)-2,4-dinitroaniline

C16H12N4O4 — CID 165353821

IUPACN-(3H-inden-1-ylmethylideneamino)-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(NN=CC2=CCc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C16H12N4O4/c21-19(22)13-7-8-15(16(9-13)20(23)24)18-17-10-12-6-5-11-3-1-2-4-14(11)12/h1-4,6-10,18H,5H2
InChIKeyNTEVBZUZSNIEGZ-UHFFFAOYSA-N
MW324.30 g/mol
LogP3.54
Rot. Bonds5

About N-(3H-inden-1-ylmethylideneamino)-2,4-dinitroaniline

N-(3H-inden-1-ylmethylideneamino)-2,4-dinitroaniline (PubChem CID 165353821) has the molecular formula C16H12N4O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is N-(3H-inden-1-ylmethylideneamino)-2,4-dinitroaniline.

Molecular Properties

Compound NameN-(3H-inden-1-ylmethylideneamino)-2,4-dinitroaniline
PubChem CID165353821
Molecular FormulaC16H12N4O4
Molecular Weight324.30 g/mol
Exact Mass324.09
IUPAC NameN-(3H-inden-1-ylmethylideneamino)-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(NN=CC2=CCc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C16H12N4O4/c21-19(22)13-7-8-15(16(9-13)20(23)24)18-17-10-12-6-5-11-3-1-2-4-14(11)12/h1-4,6-10,18H,5H2
InChIKeyNTEVBZUZSNIEGZ-UHFFFAOYSA-N
XLogP3.54
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
N-[(E)-(10-methylanthracen-9-yl)methylideneamino]-2,4-dinitroaniline
CID 126009433
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-2,4-dinitroaniline
CID 9016180
2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzoic acid
CID 5463188
N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2,4-dinitroaniline
CID 5379027
N-[(4-bromophenyl)methylideneamino]-2,4-dinitroaniline
CID 632518
2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-nitrophenol
CID 135537481
4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 135442992
1-amino-2-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]anthracene-9,10-dione
CID 4540474
N-[(E)-cyclopropylmethylideneamino]-2,4-dinitroaniline
CID 14950104
N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2,4-dinitroaniline
CID 6132068
N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-2,4-dinitroaniline
CID 42994998

Frequently Asked Questions

What is the IUPAC name of N-(3H-inden-1-ylmethylideneamino)-2,4-dinitroaniline?
The IUPAC name of N-(3H-inden-1-ylmethylideneamino)-2,4-dinitroaniline (CID 165353821) is N-(3H-inden-1-ylmethylideneamino)-2,4-dinitroaniline.
What is the SMILES notation for N-(3H-inden-1-ylmethylideneamino)-2,4-dinitroaniline?
The canonical SMILES for N-(3H-inden-1-ylmethylideneamino)-2,4-dinitroaniline is O=[N+]([O-])c1ccc(NN=CC2=CCc3ccccc32)c([N+](=O)[O-])c1.
What is the InChIKey of N-(3H-inden-1-ylmethylideneamino)-2,4-dinitroaniline?
The InChIKey is NTEVBZUZSNIEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4/c21-19(22)13-7-8-15(16(9-13)20(23)24)18-17-10-12-6-5-11-3-1-2-4-14(11)12/h1-4,6-10,18H,5H2.
What are the key properties of N-(3H-inden-1-ylmethylideneamino)-2,4-dinitroaniline?
N-(3H-inden-1-ylmethylideneamino)-2,4-dinitroaniline has a molecular weight of 324.30 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3H-inden-1-ylmethylideneamino)-2,4-dinitroaniline is sourced from PubChem (CID 165353821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).