N-(1-cyanopropyl)-3-methyl-2-nitrobenzamide

C12H13N3O3 — CID 61118874

IUPACN-(1-cyanopropyl)-3-methyl-2-nitrobenzamide
SMILESCCC(C#N)NC(=O)c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O3/c1-3-9(7-13)14-12(16)10-6-4-5-8(2)11(10)15(17)18/h4-6,9H,3H2,1-2H3,(H,14,16)
InChIKeyKEAKXZVRMQHXLF-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.94
Rot. Bonds4

About N-(1-cyanopropyl)-3-methyl-2-nitrobenzamide

N-(1-cyanopropyl)-3-methyl-2-nitrobenzamide (PubChem CID 61118874) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is N-(1-cyanopropyl)-3-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(1-cyanopropyl)-3-methyl-2-nitrobenzamide
PubChem CID61118874
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC NameN-(1-cyanopropyl)-3-methyl-2-nitrobenzamide
SMILESCCC(C#N)NC(=O)c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O3/c1-3-9(7-13)14-12(16)10-6-4-5-8(2)11(10)15(17)18/h4-6,9H,3H2,1-2H3,(H,14,16)
InChIKeyKEAKXZVRMQHXLF-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-[(2S)-1-aminopropan-2-yl]-3-methyl-2-nitrobenzamide
CID 120507141
N-(1-chloropropan-2-yl)-3-methyl-2-nitrobenzamide
CID 114299682
3-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide
CID 113245297
N-(1-hydroxy-3-methylbutan-2-yl)-3-methyl-2-nitrobenzamide
CID 79251985
2-[(3-methyl-2-nitrobenzoyl)amino]butanedioic acid
CID 78910203
3-[[(3-methyl-2-nitrobenzoyl)amino]methyl]pentanoic acid
CID 81067020
N-(1-cyanopropyl)-5-fluoro-2-nitrobenzamide
CID 61119679
N-(1-hydroxy-4-methylpentan-3-yl)-3-methyl-2-nitrobenzamide
CID 103750772
N-(1-aminohexan-2-yl)-3-methyl-2-nitrobenzamide
CID 80696935
N-(1-cyanopropyl)-2-methoxy-4-nitrobenzamide
CID 104783373
3-methyl-N'-(2-methylbenzoyl)-2-nitrobenzohydrazide
CID 46520515
3-methyl-N-[2-(methylamino)propyl]-2-nitrobenzamide;hydrochloride
CID 120828085

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopropyl)-3-methyl-2-nitrobenzamide?
The IUPAC name of N-(1-cyanopropyl)-3-methyl-2-nitrobenzamide (CID 61118874) is N-(1-cyanopropyl)-3-methyl-2-nitrobenzamide.
What is the SMILES notation for N-(1-cyanopropyl)-3-methyl-2-nitrobenzamide?
The canonical SMILES for N-(1-cyanopropyl)-3-methyl-2-nitrobenzamide is CCC(C#N)NC(=O)c1cccc(C)c1[N+](=O)[O-].
What is the InChIKey of N-(1-cyanopropyl)-3-methyl-2-nitrobenzamide?
The InChIKey is KEAKXZVRMQHXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-3-9(7-13)14-12(16)10-6-4-5-8(2)11(10)15(17)18/h4-6,9H,3H2,1-2H3,(H,14,16).
What are the key properties of N-(1-cyanopropyl)-3-methyl-2-nitrobenzamide?
N-(1-cyanopropyl)-3-methyl-2-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-cyanopropyl)-3-methyl-2-nitrobenzamide is sourced from PubChem (CID 61118874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).