N-(1-cyanopropan-2-yl)-3-methyl-5-nitrobenzamide

C12H13N3O3 — CID 112688314

IUPACN-(1-cyanopropan-2-yl)-3-methyl-5-nitrobenzamide
SMILESCc1cc(C(=O)NC(C)CC#N)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O3/c1-8-5-10(7-11(6-8)15(17)18)12(16)14-9(2)3-4-13/h5-7,9H,3H2,1-2H3,(H,14,16)
InChIKeyRVOUZLABGHRJNK-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.94
Rot. Bonds4

About N-(1-cyanopropan-2-yl)-3-methyl-5-nitrobenzamide

N-(1-cyanopropan-2-yl)-3-methyl-5-nitrobenzamide (PubChem CID 112688314) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is N-(1-cyanopropan-2-yl)-3-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(1-cyanopropan-2-yl)-3-methyl-5-nitrobenzamide
PubChem CID112688314
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC NameN-(1-cyanopropan-2-yl)-3-methyl-5-nitrobenzamide
SMILESCc1cc(C(=O)NC(C)CC#N)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O3/c1-8-5-10(7-11(6-8)15(17)18)12(16)14-9(2)3-4-13/h5-7,9H,3H2,1-2H3,(H,14,16)
InChIKeyRVOUZLABGHRJNK-UHFFFAOYSA-N
XLogP1.94
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.94
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

N-[(2R)-1-hydroxypropan-2-yl]-3-methyl-5-nitrobenzamide
CID 113396279
3-bromo-N-[(2R)-1-cyanopropan-2-yl]-5-methylbenzamide
CID 99605664
N-(4-methylpentan-2-yl)-3,5-dinitrobenzamide
CID 86117687
N-(1-cyanopropan-2-yl)-3-fluoro-4-nitrobenzamide
CID 55104035
3-methyl-5-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]benzamide
CID 122142531
3,5-dinitro-N-[(2R)-1-phenylpropan-2-yl]benzamide
CID 14747473
N-[chloro(cyano)methyl]-3,5-dinitrobenzamide
CID 141297904
3-methyl-N-[2-(methylamino)ethyl]-5-nitrobenzamide
CID 112701278
N-(1-cyanopropan-2-yl)-2-nitrobenzamide
CID 62090619
N-(1-cyanopropan-2-yl)-2,5-difluoro-4-nitrobenzamide
CID 104699357
N-(1-bromopropan-2-yl)-3,5-dimethylbenzamide
CID 114310754
N-(1-cyanopropan-2-yl)-2-oxo-1H-pyridine-4-carboxamide
CID 103764863

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopropan-2-yl)-3-methyl-5-nitrobenzamide?
The IUPAC name of N-(1-cyanopropan-2-yl)-3-methyl-5-nitrobenzamide (CID 112688314) is N-(1-cyanopropan-2-yl)-3-methyl-5-nitrobenzamide.
What is the SMILES notation for N-(1-cyanopropan-2-yl)-3-methyl-5-nitrobenzamide?
The canonical SMILES for N-(1-cyanopropan-2-yl)-3-methyl-5-nitrobenzamide is Cc1cc(C(=O)NC(C)CC#N)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(1-cyanopropan-2-yl)-3-methyl-5-nitrobenzamide?
The InChIKey is RVOUZLABGHRJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-8-5-10(7-11(6-8)15(17)18)12(16)14-9(2)3-4-13/h5-7,9H,3H2,1-2H3,(H,14,16).
What are the key properties of N-(1-cyanopropan-2-yl)-3-methyl-5-nitrobenzamide?
N-(1-cyanopropan-2-yl)-3-methyl-5-nitrobenzamide has a molecular weight of 247.25 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopropan-2-yl)-3-methyl-5-nitrobenzamide is sourced from PubChem (CID 112688314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).