N-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitrobenzamide

C15H19N3O3 — CID 9015889

IUPACN-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitrobenzamide
SMILESC[C@@H]1CCC[C@H](C)/C1=N\NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O3/c1-10-5-3-6-11(2)14(10)16-17-15(19)12-7-4-8-13(9-12)18(20)21/h4,7-11H,3,5-6H2,1-2H3,(H,17,19)/b16-14-/t10-,11+/m1/s1
InChIKeyAEQCSZNTLMAKNG-RMTVOJOISA-N
MW289.33 g/mol
LogP3.14
Rot. Bonds3

About N-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitrobenzamide

N-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitrobenzamide (PubChem CID 9015889) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is N-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitrobenzamide
PubChem CID9015889
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC NameN-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitrobenzamide
SMILESC[C@@H]1CCC[C@H](C)/C1=N\NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O3/c1-10-5-3-6-11(2)14(10)16-17-15(19)12-7-4-8-13(9-12)18(20)21/h4,7-11H,3,5-6H2,1-2H3,(H,17,19)/b16-14-/t10-,11+/m1/s1
InChIKeyAEQCSZNTLMAKNG-RMTVOJOISA-N
XLogP3.14
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.14
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

N-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitroaniline
CID 9077133
N-[(Z)-1-cyclopropylethylideneamino]-3-nitrobenzamide
CID 5396770
3-nitro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23327827
3-nitro-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 9370628
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
N-[[(2R,6R)-2,6-dimethylcyclohexylidene]amino]-4-hydroxybenzamide
CID 9072634
2-[(3-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 64813950
N-[(2S)-1-[(4R)-4-methylazepan-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 94825191
N-[1-(3-aminopiperidin-1-yl)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 119377800
3-nitro-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 4148309
2-cyclopropyl-2-[(3-nitrobenzoyl)amino]acetic acid
CID 62697230
N-[[(2R,6R)-2,6-dimethylcyclohexylidene]amino]-3-morpholin-4-ylsulfonylbenzamide
CID 9061003

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitrobenzamide?
The IUPAC name of N-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitrobenzamide (CID 9015889) is N-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitrobenzamide.
What is the SMILES notation for N-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitrobenzamide?
The canonical SMILES for N-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitrobenzamide is C[C@@H]1CCC[C@H](C)/C1=N\NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitrobenzamide?
The InChIKey is AEQCSZNTLMAKNG-RMTVOJOISA-N. The full InChI is InChI=1S/C15H19N3O3/c1-10-5-3-6-11(2)14(10)16-17-15(19)12-7-4-8-13(9-12)18(20)21/h4,7-11H,3,5-6H2,1-2H3,(H,17,19)/b16-14-/t10-,11+/m1/s1.
What are the key properties of N-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitrobenzamide?
N-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitrobenzamide has a molecular weight of 289.33 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitrobenzamide is sourced from PubChem (CID 9015889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).