2,3-dichloro-N-[3-(ethylamino)-3-oxopropyl]-5-nitrobenzamide

C12H13Cl2N3O4 — CID 107189376

IUPAC2,3-dichloro-N-[3-(ethylamino)-3-oxopropyl]-5-nitrobenzamide
SMILESCCNC(=O)CCNC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C12H13Cl2N3O4/c1-2-15-10(18)3-4-16-12(19)8-5-7(17(20)21)6-9(13)11(8)14/h5-6H,2-4H2,1H3,(H,15,18)(H,16,19)
InChIKeyZVSFUEVXGLXEPQ-UHFFFAOYSA-N
MW334.16 g/mol
LogP2.16
Rot. Bonds6

About 2,3-dichloro-N-[3-(ethylamino)-3-oxopropyl]-5-nitrobenzamide

2,3-dichloro-N-[3-(ethylamino)-3-oxopropyl]-5-nitrobenzamide (PubChem CID 107189376) has the molecular formula C12H13Cl2N3O4 and a molecular weight of 334.16 g/mol. Its IUPAC name is 2,3-dichloro-N-[3-(ethylamino)-3-oxopropyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2,3-dichloro-N-[3-(ethylamino)-3-oxopropyl]-5-nitrobenzamide
PubChem CID107189376
Molecular FormulaC12H13Cl2N3O4
Molecular Weight334.16 g/mol
Exact Mass333.03
IUPAC Name2,3-dichloro-N-[3-(ethylamino)-3-oxopropyl]-5-nitrobenzamide
SMILESCCNC(=O)CCNC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C12H13Cl2N3O4/c1-2-15-10(18)3-4-16-12(19)8-5-7(17(20)21)6-9(13)11(8)14/h5-6H,2-4H2,1H3,(H,15,18)(H,16,19)
InChIKeyZVSFUEVXGLXEPQ-UHFFFAOYSA-N
XLogP2.16
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 52.16
H-Bond Donors ≤ 52
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

N-(3-aminopropyl)-2,3-dichloro-5-nitrobenzamide
CID 107188563
4-[(2,3-dichloro-5-nitrobenzoyl)amino]-2-methylbutanoic acid
CID 107186494
2,3-dichloro-N-(4-methylsulfanylbutyl)-5-nitrobenzamide
CID 107189461
2,3-dichloro-N-(2-ethyl-2-hydroxybutyl)-5-nitrobenzamide
CID 107189017
2,3-dichloro-N-hex-5-ynyl-5-nitrobenzamide
CID 106211244
2,3-dichloro-N-(2-hydroxy-3-methylbutyl)-5-nitrobenzamide
CID 107189473
2,3-dichloro-N-(4-hydroxy-2,2-dimethylbutyl)-5-nitrobenzamide
CID 106140061
N-(2-amino-3-methylbutyl)-2,3-dichloro-5-nitrobenzamide
CID 107191983
N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,3-dichloro-5-nitrobenzamide
CID 107362916
2-chloro-N-[3-(2-methoxyethylamino)-3-oxopropyl]-4-nitrobenzamide
CID 51092469
(2S)-2-[(2,3-dichloro-5-nitrobenzoyl)amino]pentanoic acid
CID 107564256
2-chloro-5-nitro-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide
CID 115577625

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[3-(ethylamino)-3-oxopropyl]-5-nitrobenzamide?
The IUPAC name of 2,3-dichloro-N-[3-(ethylamino)-3-oxopropyl]-5-nitrobenzamide (CID 107189376) is 2,3-dichloro-N-[3-(ethylamino)-3-oxopropyl]-5-nitrobenzamide.
What is the SMILES notation for 2,3-dichloro-N-[3-(ethylamino)-3-oxopropyl]-5-nitrobenzamide?
The canonical SMILES for 2,3-dichloro-N-[3-(ethylamino)-3-oxopropyl]-5-nitrobenzamide is CCNC(=O)CCNC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-N-[3-(ethylamino)-3-oxopropyl]-5-nitrobenzamide?
The InChIKey is ZVSFUEVXGLXEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O4/c1-2-15-10(18)3-4-16-12(19)8-5-7(17(20)21)6-9(13)11(8)14/h5-6H,2-4H2,1H3,(H,15,18)(H,16,19).
What are the key properties of 2,3-dichloro-N-[3-(ethylamino)-3-oxopropyl]-5-nitrobenzamide?
2,3-dichloro-N-[3-(ethylamino)-3-oxopropyl]-5-nitrobenzamide has a molecular weight of 334.16 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[3-(ethylamino)-3-oxopropyl]-5-nitrobenzamide is sourced from PubChem (CID 107189376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).