2-chloro-N,N-bis(2-hydroxyethyl)-4-nitrobenzamide

C11H13ClN2O5 — CID 60653170

IUPAC2-chloro-N,N-bis(2-hydroxyethyl)-4-nitrobenzamide
SMILESO=C(c1ccc([N+](=O)[O-])cc1Cl)N(CCO)CCO
InChIInChI=1S/C11H13ClN2O5/c12-10-7-8(14(18)19)1-2-9(10)11(17)13(3-5-15)4-6-16/h1-2,7,15-16H,3-6H2
InChIKeyOHSHFCPTNMTBJA-UHFFFAOYSA-N
MW288.69 g/mol
LogP0.68
Rot. Bonds6

About 2-chloro-N,N-bis(2-hydroxyethyl)-4-nitrobenzamide

2-chloro-N,N-bis(2-hydroxyethyl)-4-nitrobenzamide (PubChem CID 60653170) has the molecular formula C11H13ClN2O5 and a molecular weight of 288.69 g/mol. Its IUPAC name is 2-chloro-N,N-bis(2-hydroxyethyl)-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N,N-bis(2-hydroxyethyl)-4-nitrobenzamide
PubChem CID60653170
Molecular FormulaC11H13ClN2O5
Molecular Weight288.69 g/mol
Exact Mass288.05
IUPAC Name2-chloro-N,N-bis(2-hydroxyethyl)-4-nitrobenzamide
SMILESO=C(c1ccc([N+](=O)[O-])cc1Cl)N(CCO)CCO
InChIInChI=1S/C11H13ClN2O5/c12-10-7-8(14(18)19)1-2-9(10)11(17)13(3-5-15)4-6-16/h1-2,7,15-16H,3-6H2
InChIKeyOHSHFCPTNMTBJA-UHFFFAOYSA-N
XLogP0.68
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 50.68
H-Bond Donors ≤ 52
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

2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide
CID 60747371
2-[carboxymethyl-(2-chloro-4-nitrobenzoyl)amino]acetic acid
CID 63651342
2-chloro-N,N-dihexyl-4-nitrobenzamide
CID 4082207
2-chloro-N,N-bis(cyanomethyl)-4-nitrobenzamide
CID 796594
N-butyl-2-chloro-N-ethyl-4-nitrobenzamide
CID 2290302
2-chloro-N-ethyl-N-(2-methylbutyl)-4-nitrobenzamide
CID 79480486
2-(ethylamino)-N,N-bis(2-hydroxyethyl)-5-nitrobenzamide
CID 62180083
2-chloro-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzamide
CID 112697981
2-fluoro-N-(2-hydroxyethyl)-N-(2-methoxyethyl)-4-nitrobenzamide
CID 115772675
2-chloro-N-(cyanomethyl)-N-(2-ethoxyethyl)-4-nitrobenzamide
CID 520010
2-(dimethylamino)-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide
CID 110878707
potassium 2-chloro-4-nitrobenzoic acid
CID 23673793

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-bis(2-hydroxyethyl)-4-nitrobenzamide?
The IUPAC name of 2-chloro-N,N-bis(2-hydroxyethyl)-4-nitrobenzamide (CID 60653170) is 2-chloro-N,N-bis(2-hydroxyethyl)-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N,N-bis(2-hydroxyethyl)-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N,N-bis(2-hydroxyethyl)-4-nitrobenzamide is O=C(c1ccc([N+](=O)[O-])cc1Cl)N(CCO)CCO.
What is the InChIKey of 2-chloro-N,N-bis(2-hydroxyethyl)-4-nitrobenzamide?
The InChIKey is OHSHFCPTNMTBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O5/c12-10-7-8(14(18)19)1-2-9(10)11(17)13(3-5-15)4-6-16/h1-2,7,15-16H,3-6H2.
What are the key properties of 2-chloro-N,N-bis(2-hydroxyethyl)-4-nitrobenzamide?
2-chloro-N,N-bis(2-hydroxyethyl)-4-nitrobenzamide has a molecular weight of 288.69 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-bis(2-hydroxyethyl)-4-nitrobenzamide is sourced from PubChem (CID 60653170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).