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

C12H14N4O3 — CID 112696662

IUPAC2-amino-N-(1-cyanopropan-2-yl)-N-methyl-3-nitrobenzamide
SMILESCC(CC#N)N(C)C(=O)c1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C12H14N4O3/c1-8(6-7-13)15(2)12(17)9-4-3-5-10(11(9)14)16(18)19/h3-5,8H,6,14H2,1-2H3
InChIKeyDFRUAEPJBJEDQB-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.55
Rot. Bonds4

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

2-amino-N-(1-cyanopropan-2-yl)-N-methyl-3-nitrobenzamide (PubChem CID 112696662) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-amino-N-(1-cyanopropan-2-yl)-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-(1-cyanopropan-2-yl)-N-methyl-3-nitrobenzamide
PubChem CID112696662
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name2-amino-N-(1-cyanopropan-2-yl)-N-methyl-3-nitrobenzamide
SMILESCC(CC#N)N(C)C(=O)c1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C12H14N4O3/c1-8(6-7-13)15(2)12(17)9-4-3-5-10(11(9)14)16(18)19/h3-5,8H,6,14H2,1-2H3
InChIKeyDFRUAEPJBJEDQB-UHFFFAOYSA-N
XLogP1.55
TPSA113.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide
CID 115678617
2-amino-N,N-dimethyl-3-nitrobenzamide
CID 58736106
2-amino-N-butan-2-yl-N-ethyl-3-nitrobenzamide
CID 112580586
2-amino-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-nitrobenzamide
CID 103191098
N-(1-cyanopropan-2-yl)-N,2,3-trimethylbenzamide
CID 63224492
N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzamide
CID 112704636
2-amino-N-(cyclobutylmethyl)-N-methyl-3-nitrobenzamide
CID 112696757
2-amino-N-ethyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 115678872
N-(1-cyanopropan-2-yl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
CID 55175905
2-amino-N-(cyclohexylmethyl)-N-methyl-3-nitrobenzamide
CID 115678607
2-amino-N,N-bis(2-hydroxyethyl)-3-nitrobenzamide
CID 112551984
2-amino-N-methyl-3-nitro-N-(oxan-4-ylmethyl)benzamide
CID 115878724

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1-cyanopropan-2-yl)-N-methyl-3-nitrobenzamide?
The IUPAC name of 2-amino-N-(1-cyanopropan-2-yl)-N-methyl-3-nitrobenzamide (CID 112696662) is 2-amino-N-(1-cyanopropan-2-yl)-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 2-amino-N-(1-cyanopropan-2-yl)-N-methyl-3-nitrobenzamide?
The canonical SMILES for 2-amino-N-(1-cyanopropan-2-yl)-N-methyl-3-nitrobenzamide is CC(CC#N)N(C)C(=O)c1cccc([N+](=O)[O-])c1N.
What is the InChIKey of 2-amino-N-(1-cyanopropan-2-yl)-N-methyl-3-nitrobenzamide?
The InChIKey is DFRUAEPJBJEDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-8(6-7-13)15(2)12(17)9-4-3-5-10(11(9)14)16(18)19/h3-5,8H,6,14H2,1-2H3.
What are the key properties of 2-amino-N-(1-cyanopropan-2-yl)-N-methyl-3-nitrobenzamide?
2-amino-N-(1-cyanopropan-2-yl)-N-methyl-3-nitrobenzamide has a molecular weight of 262.27 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1-cyanopropan-2-yl)-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 112696662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).