3-nitro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide

C17H21N3O3 — CID 23327827

IUPAC3-nitro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
SMILESCC1(C)[C@@H]2CC[C@]1(C)/C(=N/NC(=O)c1cccc([N+](=O)[O-])c1)C2
InChIInChI=1S/C17H21N3O3/c1-16(2)12-7-8-17(16,3)14(10-12)18-19-15(21)11-5-4-6-13(9-11)20(22)23/h4-6,9,12H,7-8,10H2,1-3H3,(H,19,21)/b18-14+/t12-,17-/m1/s1
InChIKeyPBZQZWBGJHLGKB-PDZYETQYSA-N
MW315.37 g/mol
LogP3.53
Rot. Bonds3

About 3-nitro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide

3-nitro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide (PubChem CID 23327827) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-nitro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide.

Molecular Properties

Compound Name3-nitro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
PubChem CID23327827
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name3-nitro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
SMILESCC1(C)[C@@H]2CC[C@]1(C)/C(=N/NC(=O)c1cccc([N+](=O)[O-])c1)C2
InChIInChI=1S/C17H21N3O3/c1-16(2)12-7-8-17(16,3)14(10-12)18-19-15(21)11-5-4-6-13(9-11)20(22)23/h4-6,9,12H,7-8,10H2,1-3H3,(H,19,21)/b18-14+/t12-,17-/m1/s1
InChIKeyPBZQZWBGJHLGKB-PDZYETQYSA-N
XLogP3.53
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-nitro-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 9370628
N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23350614
N-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitrobenzamide
CID 9015889
4-chloro-3-(methylsulfamoyl)-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23327988
3-nitro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 2802653
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
N-[(Z)-1-cyclopropylethylideneamino]-3-nitrobenzamide
CID 5396770
1-(2-nitrophenyl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]piperidine-4-carboxamide
CID 23310500
4-(propan-2-yloxymethyl)-N-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23328126
tert-butyl N-[4-[[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]phenyl]carbamate
CID 9371997
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
CID 23376741
3-nitro-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 4148309

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
The IUPAC name of 3-nitro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide (CID 23327827) is 3-nitro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide.
What is the SMILES notation for 3-nitro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
The canonical SMILES for 3-nitro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide is CC1(C)[C@@H]2CC[C@]1(C)/C(=N/NC(=O)c1cccc([N+](=O)[O-])c1)C2.
What is the InChIKey of 3-nitro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
The InChIKey is PBZQZWBGJHLGKB-PDZYETQYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-16(2)12-7-8-17(16,3)14(10-12)18-19-15(21)11-5-4-6-13(9-11)20(22)23/h4-6,9,12H,7-8,10H2,1-3H3,(H,19,21)/b18-14+/t12-,17-/m1/s1.
What are the key properties of 3-nitro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
3-nitro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide has a molecular weight of 315.37 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide is sourced from PubChem (CID 23327827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).