5-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzamide

C12H13ClN2O4 — CID 115776034

IUPAC5-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzamide
SMILESC=CCN(CCO)C(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN2O4/c1-2-5-14(6-7-16)12(17)10-8-9(13)3-4-11(10)15(18)19/h2-4,8,16H,1,5-7H2
InChIKeyHJRULRMITGEEAA-UHFFFAOYSA-N
MW284.70 g/mol
LogP1.87
Rot. Bonds6

About 5-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzamide

5-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzamide (PubChem CID 115776034) has the molecular formula C12H13ClN2O4 and a molecular weight of 284.70 g/mol. Its IUPAC name is 5-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name5-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzamide
PubChem CID115776034
Molecular FormulaC12H13ClN2O4
Molecular Weight284.70 g/mol
Exact Mass284.06
IUPAC Name5-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzamide
SMILESC=CCN(CCO)C(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN2O4/c1-2-5-14(6-7-16)12(17)10-8-9(13)3-4-11(10)15(18)19/h2-4,8,16H,1,5-7H2
InChIKeyHJRULRMITGEEAA-UHFFFAOYSA-N
XLogP1.87
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-chloro-N-(2-hydroxyethyl)-N-prop-2-enylbenzamide
CID 103860931
N,N-bis(2-amino-2-oxoethyl)-5-chloro-2-nitrobenzamide
CID 62923763
N,N-dibenzyl-5-chloro-2-nitrobenzamide
CID 1222313
2-chloro-5-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide
CID 103730747
2-chloro-N-(2-hydroxyethyl)-N-prop-2-enyl-5-sulfanylbenzamide
CID 107035729
3-chloro-4-nitro-N,N-bis(prop-2-enyl)benzamide
CID 82781671
5-chloro-N-methyl-2-nitro-N-propylbenzamide
CID 43271301
4-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzenesulfonamide
CID 115754668
2-fluoro-N-(2-hydroxyethyl)-3-methyl-5-nitro-N-prop-2-enylbenzamide
CID 103297585
2,3,4,5-tetrafluoro-N-(2-hydroxyethyl)-N-prop-2-enylbenzamide
CID 115775854
5-chloro-2-fluoro-N,N-bis(2-hydroxyethyl)benzamide
CID 61145588
5-chloro-N-methyl-N-(3-methylbutyl)-2-nitrobenzamide
CID 60741147

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzamide?
The IUPAC name of 5-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzamide (CID 115776034) is 5-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzamide.
What is the SMILES notation for 5-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzamide?
The canonical SMILES for 5-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzamide is C=CCN(CCO)C(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzamide?
The InChIKey is HJRULRMITGEEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O4/c1-2-5-14(6-7-16)12(17)10-8-9(13)3-4-11(10)15(18)19/h2-4,8,16H,1,5-7H2.
What are the key properties of 5-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzamide?
5-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzamide has a molecular weight of 284.70 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzamide is sourced from PubChem (CID 115776034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).