N-(2-hydroxyethyl)-4-nitro-N-propan-2-ylbenzamide

C12H16N2O4 — CID 43573013

IUPACN-(2-hydroxyethyl)-4-nitro-N-propan-2-ylbenzamide
SMILESCC(C)N(CCO)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O4/c1-9(2)13(7-8-15)12(16)10-3-5-11(6-4-10)14(17)18/h3-6,9,15H,7-8H2,1-2H3
InChIKeyAQEMUHCRQSOVNW-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.44
Rot. Bonds5

About N-(2-hydroxyethyl)-4-nitro-N-propan-2-ylbenzamide

N-(2-hydroxyethyl)-4-nitro-N-propan-2-ylbenzamide (PubChem CID 43573013) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-nitro-N-propan-2-ylbenzamide
PubChem CID43573013
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC NameN-(2-hydroxyethyl)-4-nitro-N-propan-2-ylbenzamide
SMILESCC(C)N(CCO)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O4/c1-9(2)13(7-8-15)12(16)10-3-5-11(6-4-10)14(17)18/h3-6,9,15H,7-8H2,1-2H3
InChIKeyAQEMUHCRQSOVNW-UHFFFAOYSA-N
XLogP1.44
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.44
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-(2-hydroxyethyl)-4-[(5-nitropyrimidin-2-yl)amino]-N-propan-2-ylbenzamide
CID 58748714
N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propan-2-ylbenzamide
CID 43573129
2-amino-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide
CID 62186189
N-(2-hydroxyethyl)-4-phenyl-N-propan-2-ylbenzamide
CID 43573527
N-ethyl-4-nitro-N-pentan-3-ylbenzamide
CID 54020030
N,N-bis[(2R)-butan-2-yl]-4-nitrobenzamide
CID 844902
N-(2-hydroxyethyl)-4-(methanesulfonamido)-N-propan-2-ylbenzamide
CID 43573520
4-amino-3-fluoro-N-(2-hydroxyethyl)-N-propan-2-ylbenzamide
CID 62678688
N-(2-hydroxyethyl)-N-propan-2-yl-4-(trifluoromethoxy)benzamide
CID 43573749
N-ethyl-4-nitro-N-(1-phenylpropan-2-yl)benzamide
CID 101069481
2-[2-hydroxyethyl(propan-2-yl)amino]-N-(4-nitrophenyl)acetamide
CID 60691484
N-(1-chloropropan-2-yl)-N-methyl-4-nitrobenzamide
CID 104555660

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-nitro-N-propan-2-ylbenzamide?
The IUPAC name of N-(2-hydroxyethyl)-4-nitro-N-propan-2-ylbenzamide (CID 43573013) is N-(2-hydroxyethyl)-4-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-nitro-N-propan-2-ylbenzamide is CC(C)N(CCO)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-hydroxyethyl)-4-nitro-N-propan-2-ylbenzamide?
The InChIKey is AQEMUHCRQSOVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-9(2)13(7-8-15)12(16)10-3-5-11(6-4-10)14(17)18/h3-6,9,15H,7-8H2,1-2H3.
What are the key properties of N-(2-hydroxyethyl)-4-nitro-N-propan-2-ylbenzamide?
N-(2-hydroxyethyl)-4-nitro-N-propan-2-ylbenzamide has a molecular weight of 252.27 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 43573013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).