N-(2-amino-2-oxoethyl)-2,3-dichloro-5-nitro-N-propan-2-ylbenzamide

C12H13Cl2N3O4 — CID 107187707

IUPACN-(2-amino-2-oxoethyl)-2,3-dichloro-5-nitro-N-propan-2-ylbenzamide
SMILESCC(C)N(CC(N)=O)C(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C12H13Cl2N3O4/c1-6(2)16(5-10(15)18)12(19)8-3-7(17(20)21)4-9(13)11(8)14/h3-4,6H,5H2,1-2H3,(H2,15,18)
InChIKeyATVMHEQIQHGMMM-UHFFFAOYSA-N
MW334.16 g/mol
LogP2.24
Rot. Bonds5

About N-(2-amino-2-oxoethyl)-2,3-dichloro-5-nitro-N-propan-2-ylbenzamide

N-(2-amino-2-oxoethyl)-2,3-dichloro-5-nitro-N-propan-2-ylbenzamide (PubChem CID 107187707) has the molecular formula C12H13Cl2N3O4 and a molecular weight of 334.16 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-2,3-dichloro-5-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-2,3-dichloro-5-nitro-N-propan-2-ylbenzamide
PubChem CID107187707
Molecular FormulaC12H13Cl2N3O4
Molecular Weight334.16 g/mol
Exact Mass333.03
IUPAC NameN-(2-amino-2-oxoethyl)-2,3-dichloro-5-nitro-N-propan-2-ylbenzamide
SMILESCC(C)N(CC(N)=O)C(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C12H13Cl2N3O4/c1-6(2)16(5-10(15)18)12(19)8-3-7(17(20)21)4-9(13)11(8)14/h3-4,6H,5H2,1-2H3,(H2,15,18)
InChIKeyATVMHEQIQHGMMM-UHFFFAOYSA-N
XLogP2.24
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 52.24
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

N-butan-2-yl-2,3-dichloro-N-methyl-5-nitrobenzamide
CID 107187433
2,3-dichloro-N-methyl-N-(4-methylpentan-2-yl)-5-nitrobenzamide
CID 107188279
2,3-dichloro-N-methyl-5-nitro-N-pentan-3-ylbenzamide
CID 107187529
N-(4-amino-4-oxobutan-2-yl)-2,3-dichloro-5-nitrobenzamide
CID 107189491
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
2,3-dichloro-N-methyl-5-nitro-N-prop-2-enylbenzamide
CID 107189270
3-[(2,3-dichloro-5-nitrobenzoyl)-methylamino]propanoic acid
CID 107186282
2,3-dichloro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-5-nitrobenzamide
CID 107189429
2,3-dichloro-N-(2-hydroxy-3-methylbutyl)-5-nitrobenzamide
CID 107189473
2,3-dichloro-N-methyl-5-nitro-N-pentylbenzamide
CID 107187436
N,N-bis(2-amino-2-oxoethyl)-2-chloro-5-nitrobenzamide
CID 62923761

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-2,3-dichloro-5-nitro-N-propan-2-ylbenzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-2,3-dichloro-5-nitro-N-propan-2-ylbenzamide (CID 107187707) is N-(2-amino-2-oxoethyl)-2,3-dichloro-5-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-2,3-dichloro-5-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-2,3-dichloro-5-nitro-N-propan-2-ylbenzamide is CC(C)N(CC(N)=O)C(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl.
What is the InChIKey of N-(2-amino-2-oxoethyl)-2,3-dichloro-5-nitro-N-propan-2-ylbenzamide?
The InChIKey is ATVMHEQIQHGMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O4/c1-6(2)16(5-10(15)18)12(19)8-3-7(17(20)21)4-9(13)11(8)14/h3-4,6H,5H2,1-2H3,(H2,15,18).
What are the key properties of N-(2-amino-2-oxoethyl)-2,3-dichloro-5-nitro-N-propan-2-ylbenzamide?
N-(2-amino-2-oxoethyl)-2,3-dichloro-5-nitro-N-propan-2-ylbenzamide has a molecular weight of 334.16 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-2,3-dichloro-5-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 107187707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).