N-(3-cyanopentan-3-yl)-2-methyl-6-nitrobenzamide

C14H17N3O3 — CID 61120989

IUPACN-(3-cyanopentan-3-yl)-2-methyl-6-nitrobenzamide
SMILESCCC(C#N)(CC)NC(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3/c1-4-14(5-2,9-15)16-13(18)12-10(3)7-6-8-11(12)17(19)20/h6-8H,4-5H2,1-3H3,(H,16,18)
InChIKeyQRZXKENDCNVQRM-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.72
Rot. Bonds5

About N-(3-cyanopentan-3-yl)-2-methyl-6-nitrobenzamide

N-(3-cyanopentan-3-yl)-2-methyl-6-nitrobenzamide (PubChem CID 61120989) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is N-(3-cyanopentan-3-yl)-2-methyl-6-nitrobenzamide.

Molecular Properties

Compound NameN-(3-cyanopentan-3-yl)-2-methyl-6-nitrobenzamide
PubChem CID61120989
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC NameN-(3-cyanopentan-3-yl)-2-methyl-6-nitrobenzamide
SMILESCCC(C#N)(CC)NC(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3/c1-4-14(5-2,9-15)16-13(18)12-10(3)7-6-8-11(12)17(19)20/h6-8H,4-5H2,1-3H3,(H,16,18)
InChIKeyQRZXKENDCNVQRM-UHFFFAOYSA-N
XLogP2.72
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2-methyl-6-nitrobenzoyl)amino]acetate
CID 54920998
N-(2-hydroxybutyl)-2-methyl-6-nitrobenzamide
CID 113492598
N-hexadecyl-2-methyl-6-nitrobenzamide
CID 173399090
2,2-dimethyl-3-[(2-methyl-6-nitrobenzoyl)amino]propanoic acid
CID 115427328
N-[(1S)-1-(3-cyanophenyl)ethyl]-2-methyl-6-nitrobenzamide
CID 129434064
(2Z)-2-[amino-(2-methyl-6-nitrophenyl)methylidene]butanenitrile
CID 113365294
2-methyl-N-(3-methylbut-2-enyl)-6-nitrobenzamide
CID 119049900
2-methyl-6-nitro-N-(2H-tetrazol-5-yl)benzamide
CID 13267886
N-(3-amino-2,2-difluoropropyl)-2-methyl-6-nitrobenzamide
CID 114383468
N-(3-hydroxy-2-methylphenyl)-2-methyl-6-nitrobenzamide
CID 64793808
N-(4-bromobutyl)-2-methyl-6-nitrobenzamide
CID 106845770
(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate
CID 10472648

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanopentan-3-yl)-2-methyl-6-nitrobenzamide?
The IUPAC name of N-(3-cyanopentan-3-yl)-2-methyl-6-nitrobenzamide (CID 61120989) is N-(3-cyanopentan-3-yl)-2-methyl-6-nitrobenzamide.
What is the SMILES notation for N-(3-cyanopentan-3-yl)-2-methyl-6-nitrobenzamide?
The canonical SMILES for N-(3-cyanopentan-3-yl)-2-methyl-6-nitrobenzamide is CCC(C#N)(CC)NC(=O)c1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of N-(3-cyanopentan-3-yl)-2-methyl-6-nitrobenzamide?
The InChIKey is QRZXKENDCNVQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-4-14(5-2,9-15)16-13(18)12-10(3)7-6-8-11(12)17(19)20/h6-8H,4-5H2,1-3H3,(H,16,18).
What are the key properties of N-(3-cyanopentan-3-yl)-2-methyl-6-nitrobenzamide?
N-(3-cyanopentan-3-yl)-2-methyl-6-nitrobenzamide has a molecular weight of 275.31 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanopentan-3-yl)-2-methyl-6-nitrobenzamide is sourced from PubChem (CID 61120989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).