N-(2-cyanoethyl)-2-hydroxy-3-nitro-N-propan-2-ylbenzamide

C13H15N3O4 — CID 102741601

IUPACN-(2-cyanoethyl)-2-hydroxy-3-nitro-N-propan-2-ylbenzamide
SMILESCC(C)N(CCC#N)C(=O)c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C13H15N3O4/c1-9(2)15(8-4-7-14)13(18)10-5-3-6-11(12(10)17)16(19)20/h3,5-6,9,17H,4,8H2,1-2H3
InChIKeyKBFJZNQAOVHSCJ-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.06
Rot. Bonds5

About N-(2-cyanoethyl)-2-hydroxy-3-nitro-N-propan-2-ylbenzamide

N-(2-cyanoethyl)-2-hydroxy-3-nitro-N-propan-2-ylbenzamide (PubChem CID 102741601) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-hydroxy-3-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-hydroxy-3-nitro-N-propan-2-ylbenzamide
PubChem CID102741601
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC NameN-(2-cyanoethyl)-2-hydroxy-3-nitro-N-propan-2-ylbenzamide
SMILESCC(C)N(CCC#N)C(=O)c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C13H15N3O4/c1-9(2)15(8-4-7-14)13(18)10-5-3-6-11(12(10)17)16(19)20/h3,5-6,9,17H,4,8H2,1-2H3
InChIKeyKBFJZNQAOVHSCJ-UHFFFAOYSA-N
XLogP2.06
TPSA107.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-cyanoethyl)-2-(methylamino)-3-nitro-N-propan-2-ylbenzamide
CID 115936674
N-(2-cyanoethyl)-2-hydroxy-N-(2-methoxyethyl)-3-nitrobenzamide
CID 103800309
N-(2-cyanoethyl)-2-iodo-5-nitro-N-propan-2-ylbenzamide
CID 61040915
2-chloro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide
CID 112576318
N-(3-bromopropyl)-2-nitro-N-propan-2-ylbenzamide
CID 80662381
N-(2-cyanoethyl)-N-propan-2-ylquinoxaline-5-carboxamide
CID 104578300
2-chloro-N-(2-cyanoethyl)-N-propan-2-ylpyridine-3-carboxamide
CID 61040490
4-chloro-N-(2-cyanoethyl)-2-hydroxy-N-propan-2-ylbenzamide
CID 54997017
N-(2-cyanoethyl)-4-hydroxy-N-propan-2-ylbenzamide
CID 54997018
N-(2-cyanoethyl)-2-hydrazinyl-N-methyl-3-nitrobenzamide
CID 112580647
2-hydroxy-N-methyl-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 103746406
N-[2-(dimethylamino)-2-oxoethyl]-2-hydroxy-N-methyl-3-nitrobenzamide
CID 103820481

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-hydroxy-3-nitro-N-propan-2-ylbenzamide?
The IUPAC name of N-(2-cyanoethyl)-2-hydroxy-3-nitro-N-propan-2-ylbenzamide (CID 102741601) is N-(2-cyanoethyl)-2-hydroxy-3-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-hydroxy-3-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for N-(2-cyanoethyl)-2-hydroxy-3-nitro-N-propan-2-ylbenzamide is CC(C)N(CCC#N)C(=O)c1cccc([N+](=O)[O-])c1O.
What is the InChIKey of N-(2-cyanoethyl)-2-hydroxy-3-nitro-N-propan-2-ylbenzamide?
The InChIKey is KBFJZNQAOVHSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-9(2)15(8-4-7-14)13(18)10-5-3-6-11(12(10)17)16(19)20/h3,5-6,9,17H,4,8H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-2-hydroxy-3-nitro-N-propan-2-ylbenzamide?
N-(2-cyanoethyl)-2-hydroxy-3-nitro-N-propan-2-ylbenzamide has a molecular weight of 277.28 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-hydroxy-3-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 102741601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).