2-chloro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide

C12H15ClN2O4 — CID 112576318

IUPAC2-chloro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide
SMILESCC(C)N(CCO)C(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H15ClN2O4/c1-8(2)14(6-7-16)12(17)9-4-3-5-10(11(9)13)15(18)19/h3-5,8,16H,6-7H2,1-2H3
InChIKeyKDBTVXUUMNQJLO-UHFFFAOYSA-N
MW286.71 g/mol
LogP2.09
Rot. Bonds5

About 2-chloro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide

2-chloro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide (PubChem CID 112576318) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.71 g/mol. Its IUPAC name is 2-chloro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide
PubChem CID112576318
Molecular FormulaC12H15ClN2O4
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name2-chloro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide
SMILESCC(C)N(CCO)C(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H15ClN2O4/c1-8(2)14(6-7-16)12(17)9-4-3-5-10(11(9)13)15(18)19/h3-5,8,16H,6-7H2,1-2H3
InChIKeyKDBTVXUUMNQJLO-UHFFFAOYSA-N
XLogP2.09
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 52.09
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

2-chloro-N-(2-hydroxyethyl)-3-nitro-N-pentan-3-ylbenzamide
CID 115931134
2-chloro-N-methyl-3-nitro-N-propylbenzamide
CID 112576268
2-[(2-chloro-3-nitrobenzoyl)-methylamino]propanoic acid
CID 114036643
N-(3-bromopropyl)-2-nitro-N-propan-2-ylbenzamide
CID 80662381
2,4-difluoro-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide
CID 43573536
N-(2-cyanoethyl)-2-hydroxy-3-nitro-N-propan-2-ylbenzamide
CID 102741601
2-chloro-N-[3-(dimethylamino)propyl]-3-nitrobenzamide
CID 19779109
2-amino-5-fluoro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide
CID 103829178
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
2-bromo-3-nitro-N-propan-2-yl-N-prop-2-enylbenzamide
CID 113367106
2-chloro-N-(3-chloropropyl)-6-nitro-N-propan-2-ylbenzamide
CID 63660382

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide?
The IUPAC name of 2-chloro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide (CID 112576318) is 2-chloro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-chloro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for 2-chloro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide is CC(C)N(CCO)C(=O)c1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-chloro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide?
The InChIKey is KDBTVXUUMNQJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-8(2)14(6-7-16)12(17)9-4-3-5-10(11(9)13)15(18)19/h3-5,8,16H,6-7H2,1-2H3.
What are the key properties of 2-chloro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide?
2-chloro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide has a molecular weight of 286.71 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 112576318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).