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

C14H19N3O3 — CID 81486449

IUPACN-(1-amino-2-cyclopropylpropan-2-yl)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NC(C)(CN)C2CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3/c1-9-11(4-3-5-12(9)17(19)20)13(18)16-14(2,8-15)10-6-7-10/h3-5,10H,6-8,15H2,1-2H3,(H,16,18)
InChIKeyWZGNWSQRCXOXFR-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.76
Rot. Bonds5

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

N-(1-amino-2-cyclopropylpropan-2-yl)-2-methyl-3-nitrobenzamide (PubChem CID 81486449) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is N-(1-amino-2-cyclopropylpropan-2-yl)-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1-amino-2-cyclopropylpropan-2-yl)-2-methyl-3-nitrobenzamide
PubChem CID81486449
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC NameN-(1-amino-2-cyclopropylpropan-2-yl)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NC(C)(CN)C2CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3/c1-9-11(4-3-5-12(9)17(19)20)13(18)16-14(2,8-15)10-6-7-10/h3-5,10H,6-8,15H2,1-2H3,(H,16,18)
InChIKeyWZGNWSQRCXOXFR-UHFFFAOYSA-N
XLogP1.76
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.76
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-cyclopropylpropan-2-yl)-2-methyl-3-nitrobenzamide?
The IUPAC name of N-(1-amino-2-cyclopropylpropan-2-yl)-2-methyl-3-nitrobenzamide (CID 81486449) is N-(1-amino-2-cyclopropylpropan-2-yl)-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(1-amino-2-cyclopropylpropan-2-yl)-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-(1-amino-2-cyclopropylpropan-2-yl)-2-methyl-3-nitrobenzamide is Cc1c(C(=O)NC(C)(CN)C2CC2)cccc1[N+](=O)[O-].
What is the InChIKey of N-(1-amino-2-cyclopropylpropan-2-yl)-2-methyl-3-nitrobenzamide?
The InChIKey is WZGNWSQRCXOXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-9-11(4-3-5-12(9)17(19)20)13(18)16-14(2,8-15)10-6-7-10/h3-5,10H,6-8,15H2,1-2H3,(H,16,18).
What are the key properties of N-(1-amino-2-cyclopropylpropan-2-yl)-2-methyl-3-nitrobenzamide?
N-(1-amino-2-cyclopropylpropan-2-yl)-2-methyl-3-nitrobenzamide has a molecular weight of 277.32 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-cyclopropylpropan-2-yl)-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 81486449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).