N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,3-dichloro-5-nitrobenzamide

C12H13Cl2N3O4 — CID 107362916

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

About N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,3-dichloro-5-nitrobenzamide

N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,3-dichloro-5-nitrobenzamide (PubChem CID 107362916) has the molecular formula C12H13Cl2N3O4 and a molecular weight of 334.16 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,3-dichloro-5-nitrobenzamide.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethyl-3-oxopropyl)-2,3-dichloro-5-nitrobenzamide
PubChem CID107362916
Molecular FormulaC12H13Cl2N3O4
Molecular Weight334.16 g/mol
Exact Mass333.03
IUPAC NameN-(3-amino-2,2-dimethyl-3-oxopropyl)-2,3-dichloro-5-nitrobenzamide
SMILESCC(C)(CNC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl)C(N)=O
InChIInChI=1S/C12H13Cl2N3O4/c1-12(2,11(15)19)5-16-10(18)7-3-6(17(20)21)4-8(13)9(7)14/h3-4H,5H2,1-2H3,(H2,15,19)(H,16,18)
InChIKeyRPJKAANCFCTRGS-UHFFFAOYSA-N
XLogP2.14
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 52.14
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

2,3-dichloro-N-(4-hydroxy-2,2-dimethylbutyl)-5-nitrobenzamide
CID 106140061
2,3-dichloro-N-(2-ethyl-2-hydroxybutyl)-5-nitrobenzamide
CID 107189017
N-(3-aminopropyl)-2,3-dichloro-5-nitrobenzamide
CID 107188563
N-(2-amino-3-methylbutyl)-2,3-dichloro-5-nitrobenzamide
CID 107191983
3-[(2-chloro-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 115427112
4-[(2,3-dichloro-5-nitrobenzoyl)amino]-2-methylbutanoic acid
CID 107186494
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
N-(4-amino-4-oxobutan-2-yl)-2,3-dichloro-5-nitrobenzamide
CID 107189491
2,3-dichloro-N-[3-(ethylamino)-3-oxopropyl]-5-nitrobenzamide
CID 107189376
2,3-dichloro-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide
CID 107189674
2,3-dichloro-N-(4-methylsulfanylbutyl)-5-nitrobenzamide
CID 107189461

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,3-dichloro-5-nitrobenzamide?
The IUPAC name of N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,3-dichloro-5-nitrobenzamide (CID 107362916) is N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,3-dichloro-5-nitrobenzamide.
What is the SMILES notation for N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,3-dichloro-5-nitrobenzamide?
The canonical SMILES for N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,3-dichloro-5-nitrobenzamide is CC(C)(CNC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl)C(N)=O.
What is the InChIKey of N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,3-dichloro-5-nitrobenzamide?
The InChIKey is RPJKAANCFCTRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O4/c1-12(2,11(15)19)5-16-10(18)7-3-6(17(20)21)4-8(13)9(7)14/h3-4H,5H2,1-2H3,(H2,15,19)(H,16,18).
What are the key properties of N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,3-dichloro-5-nitrobenzamide?
N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,3-dichloro-5-nitrobenzamide has a molecular weight of 334.16 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,3-dichloro-5-nitrobenzamide is sourced from PubChem (CID 107362916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).