2,4-dinitro-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]aniline

C16H20N4O4 — CID 7188935

IUPAC2,4-dinitro-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]aniline
SMILESCC1(C)[C@@H]2CC[C@@]1(C)/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C2
InChIInChI=1S/C16H20N4O4/c1-15(2)10-6-7-16(15,3)14(8-10)18-17-12-5-4-11(19(21)22)9-13(12)20(23)24/h4-5,9-10,17H,6-8H2,1-3H3/b18-14-/t10-,16+/m1/s1
InChIKeyNMBKAYQOVKPVRQ-SWPSMJOTSA-N
MW332.36 g/mol
LogP4.12
Rot. Bonds4

About 2,4-dinitro-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]aniline

2,4-dinitro-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]aniline (PubChem CID 7188935) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2,4-dinitro-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]aniline.

Molecular Properties

Compound Name2,4-dinitro-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]aniline
PubChem CID7188935
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name2,4-dinitro-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]aniline
SMILESCC1(C)[C@@H]2CC[C@@]1(C)/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C2
InChIInChI=1S/C16H20N4O4/c1-15(2)10-6-7-16(15,3)14(8-10)18-17-12-5-4-11(19(21)22)9-13(12)20(23)24/h4-5,9-10,17H,6-8H2,1-3H3/b18-14-/t10-,16+/m1/s1
InChIKeyNMBKAYQOVKPVRQ-SWPSMJOTSA-N
XLogP4.12
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 54.12
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

2,4-dinitro-N-[(Z)-[(1S,5R)-1,8,8-trimethyl-2-bicyclo[3.2.1]octanylidene]amino]aniline
CID 23376292
3-nitro-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 9370628
3-nitro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23327827
3-methyl-4-nitro-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23327864
N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 51056576
(Z,1R,4R)-1,7,7-trimethyl-N-[(Z)-(4-nitrophenyl)methylideneamino]bicyclo[2.2.1]heptan-2-imine
CID 9113913
2,4-dinitro-N-[(E)-[(8S)-5,5,8-trimethyl-2,3,4,4a,6,7,8,8a-octahydronaphthalen-1-ylidene]amino]aniline
CID 20845766
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
(3R,5R,8R,9S,10S,13S,14S,17Z)-17-[(2,4-dinitrophenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 20845943
N-[(E)-cyclopropylmethylideneamino]-2,4-dinitroaniline
CID 14950104
1-(2-nitrophenyl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]piperidine-4-carboxamide
CID 23310500

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]aniline?
The IUPAC name of 2,4-dinitro-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]aniline (CID 7188935) is 2,4-dinitro-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]aniline.
What is the SMILES notation for 2,4-dinitro-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]aniline?
The canonical SMILES for 2,4-dinitro-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]aniline is CC1(C)[C@@H]2CC[C@@]1(C)/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C2.
What is the InChIKey of 2,4-dinitro-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]aniline?
The InChIKey is NMBKAYQOVKPVRQ-SWPSMJOTSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-15(2)10-6-7-16(15,3)14(8-10)18-17-12-5-4-11(19(21)22)9-13(12)20(23)24/h4-5,9-10,17H,6-8H2,1-3H3/b18-14-/t10-,16+/m1/s1.
What are the key properties of 2,4-dinitro-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]aniline?
2,4-dinitro-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]aniline has a molecular weight of 332.36 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]aniline is sourced from PubChem (CID 7188935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).