N-[(1R,2R)-2-azidocycloheptyl]-4-nitrobenzamide

C14H17N5O3 — CID 102037484

IUPACN-[(1R,2R)-2-azidocycloheptyl]-4-nitrobenzamide
SMILES[N-]=[N+]=N[C@@H]1CCCCC[C@H]1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17N5O3/c15-18-17-13-5-3-1-2-4-12(13)16-14(20)10-6-8-11(9-7-10)19(21)22/h6-9,12-13H,1-5H2,(H,16,20)/t12-,13-/m1/s1
InChIKeyZVLLQODHBPCVHB-CHWSQXEVSA-N
MW303.32 g/mol
LogP3.34
Rot. Bonds4

About N-[(1R,2R)-2-azidocycloheptyl]-4-nitrobenzamide

N-[(1R,2R)-2-azidocycloheptyl]-4-nitrobenzamide (PubChem CID 102037484) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is N-[(1R,2R)-2-azidocycloheptyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-azidocycloheptyl]-4-nitrobenzamide
PubChem CID102037484
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC NameN-[(1R,2R)-2-azidocycloheptyl]-4-nitrobenzamide
SMILES[N-]=[N+]=N[C@@H]1CCCCC[C@H]1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17N5O3/c15-18-17-13-5-3-1-2-4-12(13)16-14(20)10-6-8-11(9-7-10)19(21)22/h6-9,12-13H,1-5H2,(H,16,20)/t12-,13-/m1/s1
InChIKeyZVLLQODHBPCVHB-CHWSQXEVSA-N
XLogP3.34
TPSA121.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-[(1S,2S)-2-azidocyclopentyl]-3,5-dinitrobenzamide
CID 102186473
N-[(1S,2S)-2-hydroxycyclopentyl]-4-nitrobenzamide
CID 95562447
N-cyclododecyl-4-nitrobenzamide
CID 19168070
N-[(1R,2R)-2-(dimethylamino)cyclohexyl]-4-nitrobenzamide
CID 54037439
N-(2,3-dimethylcyclohexyl)-4-nitrobenzamide
CID 3684866
N-[2-[2-(hydroxyamino)-2-oxoethyl]cyclohexyl]-4-nitrobenzamide
CID 22344770
3-[[(1R,2S)-2-azidocyclopentyl]carbamoyl]-4-methylbenzoic acid
CID 167806664
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-nitrobenzamide
CID 12074090
N-(cyclohexylmethylideneamino)-4-nitrobenzamide
CID 4625468
N-[(1R)-2-azidocyclopentyl]-3,5-bis(trifluoromethyl)benzamide
CID 171932868
N-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-4-nitrobenzamide
CID 11630293
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-nitrobenzamide
CID 11471353

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-azidocycloheptyl]-4-nitrobenzamide?
The IUPAC name of N-[(1R,2R)-2-azidocycloheptyl]-4-nitrobenzamide (CID 102037484) is N-[(1R,2R)-2-azidocycloheptyl]-4-nitrobenzamide.
What is the SMILES notation for N-[(1R,2R)-2-azidocycloheptyl]-4-nitrobenzamide?
The canonical SMILES for N-[(1R,2R)-2-azidocycloheptyl]-4-nitrobenzamide is [N-]=[N+]=N[C@@H]1CCCCC[C@H]1NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(1R,2R)-2-azidocycloheptyl]-4-nitrobenzamide?
The InChIKey is ZVLLQODHBPCVHB-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H17N5O3/c15-18-17-13-5-3-1-2-4-12(13)16-14(20)10-6-8-11(9-7-10)19(21)22/h6-9,12-13H,1-5H2,(H,16,20)/t12-,13-/m1/s1.
What are the key properties of N-[(1R,2R)-2-azidocycloheptyl]-4-nitrobenzamide?
N-[(1R,2R)-2-azidocycloheptyl]-4-nitrobenzamide has a molecular weight of 303.32 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-azidocycloheptyl]-4-nitrobenzamide is sourced from PubChem (CID 102037484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).