N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propan-2-ylbenzamide

C13H18N2O4 — CID 43573129

IUPACN-(2-hydroxyethyl)-3-methyl-4-nitro-N-propan-2-ylbenzamide
SMILESCc1cc(C(=O)N(CCO)C(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-9(2)14(6-7-16)13(17)11-4-5-12(15(18)19)10(3)8-11/h4-5,8-9,16H,6-7H2,1-3H3
InChIKeyUVMMKYQMDBXAJC-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.75
Rot. Bonds5

About N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propan-2-ylbenzamide

N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propan-2-ylbenzamide (PubChem CID 43573129) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-3-methyl-4-nitro-N-propan-2-ylbenzamide
PubChem CID43573129
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC NameN-(2-hydroxyethyl)-3-methyl-4-nitro-N-propan-2-ylbenzamide
SMILESCc1cc(C(=O)N(CCO)C(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-9(2)14(6-7-16)13(17)11-4-5-12(15(18)19)10(3)8-11/h4-5,8-9,16H,6-7H2,1-3H3
InChIKeyUVMMKYQMDBXAJC-UHFFFAOYSA-N
XLogP1.75
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.75
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-nitro-N-propan-2-ylbenzamide
CID 43573013
N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propylbenzamide
CID 60656043
2-[butan-2-yl-(3-methyl-4-nitrobenzoyl)amino]acetic acid
CID 60829723
3-hydroxy-N-(2-hydroxyethyl)-4-methyl-N-propan-2-ylbenzamide
CID 43573118
N-(2-hydroxyethyl)-3-methyl-4-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 103857285
3-methyl-4-nitro-N,N-dipropylbenzamide
CID 786985
N-(3-hydroxypropyl)-4-methoxy-3-nitro-N-propan-2-ylbenzamide
CID 61039539
N-(2-aminoethyl)-3,4-dimethyl-N-propan-2-ylbenzamide
CID 28707889
N,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-4-nitrobenzamide
CID 134054215
2,4-difluoro-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide
CID 43573536
3-chloro-N-(2-methylpropyl)-4-nitro-N-propan-2-ylbenzamide
CID 82780952
3-chloro-4-hydrazinyl-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide
CID 62241877

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propan-2-ylbenzamide?
The IUPAC name of N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propan-2-ylbenzamide (CID 43573129) is N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propan-2-ylbenzamide is Cc1cc(C(=O)N(CCO)C(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propan-2-ylbenzamide?
The InChIKey is UVMMKYQMDBXAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-9(2)14(6-7-16)13(17)11-4-5-12(15(18)19)10(3)8-11/h4-5,8-9,16H,6-7H2,1-3H3.
What are the key properties of N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propan-2-ylbenzamide?
N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propan-2-ylbenzamide has a molecular weight of 266.30 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 43573129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).