N-(3-aminopropyl)-2,3-dichloro-5-nitrobenzamide

C10H11Cl2N3O3 — CID 107188563

IUPACN-(3-aminopropyl)-2,3-dichloro-5-nitrobenzamide
SMILESNCCCNC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C10H11Cl2N3O3/c11-8-5-6(15(17)18)4-7(9(8)12)10(16)14-3-1-2-13/h4-5H,1-3,13H2,(H,14,16)
InChIKeyZHWUFJDNZUTEHK-UHFFFAOYSA-N
MW292.12 g/mol
LogP1.98
Rot. Bonds5

About N-(3-aminopropyl)-2,3-dichloro-5-nitrobenzamide

N-(3-aminopropyl)-2,3-dichloro-5-nitrobenzamide (PubChem CID 107188563) has the molecular formula C10H11Cl2N3O3 and a molecular weight of 292.12 g/mol. Its IUPAC name is N-(3-aminopropyl)-2,3-dichloro-5-nitrobenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-2,3-dichloro-5-nitrobenzamide
PubChem CID107188563
Molecular FormulaC10H11Cl2N3O3
Molecular Weight292.12 g/mol
Exact Mass291.02
IUPAC NameN-(3-aminopropyl)-2,3-dichloro-5-nitrobenzamide
SMILESNCCCNC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C10H11Cl2N3O3/c11-8-5-6(15(17)18)4-7(9(8)12)10(16)14-3-1-2-13/h4-5H,1-3,13H2,(H,14,16)
InChIKeyZHWUFJDNZUTEHK-UHFFFAOYSA-N
XLogP1.98
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2,3-dichloro-N-hex-5-ynyl-5-nitrobenzamide
CID 106211244
2,3-dichloro-N-(4-methylsulfanylbutyl)-5-nitrobenzamide
CID 107189461
N-(3-aminopropyl)-2-chloro-4-nitrobenzamide;hydrochloride
CID 119405869
2,3-dichloro-N-[3-(ethylamino)-3-oxopropyl]-5-nitrobenzamide
CID 107189376
4-[(2,3-dichloro-5-nitrobenzoyl)amino]-2-methylbutanoic acid
CID 107186494
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,3-dichloro-5-nitrobenzamide
CID 107362916
N-(2-amino-3-methylbutyl)-2,3-dichloro-5-nitrobenzamide
CID 107191983
2-chloro-N-(4-hydroxybutyl)-3,5-dinitrobenzamide
CID 86048453
2,3-dichloro-N-(2-hydroxy-3-methylbutyl)-5-nitrobenzamide
CID 107189473
N-[3-(aminomethyl)pentan-3-yl]-2,3-dichloro-5-nitrobenzamide
CID 107191964
2,3-dichloro-N-(2-ethyl-2-hydroxybutyl)-5-nitrobenzamide
CID 107189017

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2,3-dichloro-5-nitrobenzamide?
The IUPAC name of N-(3-aminopropyl)-2,3-dichloro-5-nitrobenzamide (CID 107188563) is N-(3-aminopropyl)-2,3-dichloro-5-nitrobenzamide.
What is the SMILES notation for N-(3-aminopropyl)-2,3-dichloro-5-nitrobenzamide?
The canonical SMILES for N-(3-aminopropyl)-2,3-dichloro-5-nitrobenzamide is NCCCNC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl.
What is the InChIKey of N-(3-aminopropyl)-2,3-dichloro-5-nitrobenzamide?
The InChIKey is ZHWUFJDNZUTEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2N3O3/c11-8-5-6(15(17)18)4-7(9(8)12)10(16)14-3-1-2-13/h4-5H,1-3,13H2,(H,14,16).
What are the key properties of N-(3-aminopropyl)-2,3-dichloro-5-nitrobenzamide?
N-(3-aminopropyl)-2,3-dichloro-5-nitrobenzamide has a molecular weight of 292.12 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2,3-dichloro-5-nitrobenzamide is sourced from PubChem (CID 107188563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).