2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide

C12H15ClN2O4 — CID 60747371

IUPAC2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide
SMILESCCCN(CCO)C(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H15ClN2O4/c1-2-5-14(6-7-16)12(17)10-8-9(15(18)19)3-4-11(10)13/h3-4,8,16H,2,5-7H2,1H3
InChIKeyYPTSKULTDWJTFJ-UHFFFAOYSA-N
MW286.71 g/mol
LogP2.09
Rot. Bonds6

About 2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide

2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide (PubChem CID 60747371) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.71 g/mol. Its IUPAC name is 2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide
PubChem CID60747371
Molecular FormulaC12H15ClN2O4
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide
SMILESCCCN(CCO)C(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H15ClN2O4/c1-2-5-14(6-7-16)12(17)10-8-9(15(18)19)3-4-11(10)13/h3-4,8,16H,2,5-7H2,1H3
InChIKeyYPTSKULTDWJTFJ-UHFFFAOYSA-N
XLogP2.09
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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-(dimethylamino)-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide
CID 110878707
2-chloro-N,N-bis(2-hydroxyethyl)-4-nitrobenzamide
CID 60653170
2-iodo-5-nitro-N,N-dipropylbenzamide
CID 43317576
2-(dimethylamino)-5-nitro-N,N-dipropylbenzamide
CID 78798198
5-bromo-2-chloro-N-(2-hydroxyethyl)-N-propylbenzamide
CID 60655961
2-(ethylamino)-N,N-bis(2-hydroxyethyl)-5-nitrobenzamide
CID 62180083
2-chloro-N-ethyl-N-methyl-5-nitrobenzamide
CID 43243488
2-amino-N-[2-(dimethylamino)ethyl]-5-nitro-N-propylbenzamide
CID 62161614
2-chloro-N,N-dihexyl-4-nitrobenzamide
CID 4082207
N,N-bis(2-amino-2-oxoethyl)-2-chloro-5-nitrobenzamide
CID 62923761
N,N-di(butan-2-yl)-2-chloro-5-nitrobenzamide
CID 4526092
2,4-dichloro-N-(2-hydroxyethyl)-N-propylbenzamide
CID 60655751

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide?
The IUPAC name of 2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide (CID 60747371) is 2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide.
What is the SMILES notation for 2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide?
The canonical SMILES for 2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide is CCCN(CCO)C(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide?
The InChIKey is YPTSKULTDWJTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-2-5-14(6-7-16)12(17)10-8-9(15(18)19)3-4-11(10)13/h3-4,8,16H,2,5-7H2,1H3.
What are the key properties of 2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide?
2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide has a molecular weight of 286.71 g/mol, XLogP of 2.09, 6 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)-5-nitro-N-propylbenzamide is sourced from PubChem (CID 60747371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).