N-(2-acetamidoethyl)-4-amino-3-chloro-5-nitrobenzamide

C11H13ClN4O4 — CID 62155140

IUPACN-(2-acetamidoethyl)-4-amino-3-chloro-5-nitrobenzamide
SMILESCC(=O)NCCNC(=O)c1cc(Cl)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13ClN4O4/c1-6(17)14-2-3-15-11(18)7-4-8(12)10(13)9(5-7)16(19)20/h4-5H,2-3,13H2,1H3,(H,14,17)(H,15,18)
InChIKeyMRLHTQAIVCFYBU-UHFFFAOYSA-N
MW300.70 g/mol
LogP0.70
Rot. Bonds5

About N-(2-acetamidoethyl)-4-amino-3-chloro-5-nitrobenzamide

N-(2-acetamidoethyl)-4-amino-3-chloro-5-nitrobenzamide (PubChem CID 62155140) has the molecular formula C11H13ClN4O4 and a molecular weight of 300.70 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-4-amino-3-chloro-5-nitrobenzamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-4-amino-3-chloro-5-nitrobenzamide
PubChem CID62155140
Molecular FormulaC11H13ClN4O4
Molecular Weight300.70 g/mol
Exact Mass300.06
IUPAC NameN-(2-acetamidoethyl)-4-amino-3-chloro-5-nitrobenzamide
SMILESCC(=O)NCCNC(=O)c1cc(Cl)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13ClN4O4/c1-6(17)14-2-3-15-11(18)7-4-8(12)10(13)9(5-7)16(19)20/h4-5H,2-3,13H2,1H3,(H,14,17)(H,15,18)
InChIKeyMRLHTQAIVCFYBU-UHFFFAOYSA-N
XLogP0.70
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

N-(2-acetamidoethyl)-3-chloro-4-nitrobenzamide
CID 82781778
4-amino-3-chloro-N-[2-[cyclopropyl(methyl)amino]ethyl]-5-nitrobenzamide
CID 62979445
4-amino-3-chloro-5-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 83145025
N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide
CID 30595645
N-(2-acetamidoethyl)-3-amino-4,5-dichlorobenzamide
CID 61095227
3-chloro-4-hydrazinyl-5-nitro-N-propylbenzamide
CID 62237870
4-amino-3-chloro-N-hexan-2-yl-5-nitrobenzamide
CID 62199360
4-amino-3-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide
CID 64525774
4-amino-3-chloro-5-nitro-N-(pyridazin-3-ylmethyl)benzamide
CID 106897735
4-amino-3-chloro-N-(1,4-dioxan-2-ylmethyl)-5-nitrobenzamide
CID 62159802
4-amino-3-chloro-N-(2-hydroxypropyl)-N-methyl-5-nitrobenzamide
CID 62338016
3-chloro-4-hydrazinyl-5-nitro-N-(2-sulfamoylethyl)benzamide
CID 62243070

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-4-amino-3-chloro-5-nitrobenzamide?
The IUPAC name of N-(2-acetamidoethyl)-4-amino-3-chloro-5-nitrobenzamide (CID 62155140) is N-(2-acetamidoethyl)-4-amino-3-chloro-5-nitrobenzamide.
What is the SMILES notation for N-(2-acetamidoethyl)-4-amino-3-chloro-5-nitrobenzamide?
The canonical SMILES for N-(2-acetamidoethyl)-4-amino-3-chloro-5-nitrobenzamide is CC(=O)NCCNC(=O)c1cc(Cl)c(N)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2-acetamidoethyl)-4-amino-3-chloro-5-nitrobenzamide?
The InChIKey is MRLHTQAIVCFYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O4/c1-6(17)14-2-3-15-11(18)7-4-8(12)10(13)9(5-7)16(19)20/h4-5H,2-3,13H2,1H3,(H,14,17)(H,15,18).
What are the key properties of N-(2-acetamidoethyl)-4-amino-3-chloro-5-nitrobenzamide?
N-(2-acetamidoethyl)-4-amino-3-chloro-5-nitrobenzamide has a molecular weight of 300.70 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-4-amino-3-chloro-5-nitrobenzamide is sourced from PubChem (CID 62155140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).