N-(2-ethyl-6-nitro-1,3-dihydroisoindol-5-yl)acetamide

C12H15N3O3 — CID 25139889

IUPACN-(2-ethyl-6-nitro-1,3-dihydroisoindol-5-yl)acetamide
SMILESCCN1Cc2cc(NC(C)=O)c([N+](=O)[O-])cc2C1
InChIInChI=1S/C12H15N3O3/c1-3-14-6-9-4-11(13-8(2)16)12(15(17)18)5-10(9)7-14/h4-5H,3,6-7H2,1-2H3,(H,13,16)
InChIKeyWHUGVPMJDUVETN-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.89
Rot. Bonds3

About N-(2-ethyl-6-nitro-1,3-dihydroisoindol-5-yl)acetamide

N-(2-ethyl-6-nitro-1,3-dihydroisoindol-5-yl)acetamide (PubChem CID 25139889) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is N-(2-ethyl-6-nitro-1,3-dihydroisoindol-5-yl)acetamide.

Molecular Properties

Compound NameN-(2-ethyl-6-nitro-1,3-dihydroisoindol-5-yl)acetamide
PubChem CID25139889
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC NameN-(2-ethyl-6-nitro-1,3-dihydroisoindol-5-yl)acetamide
SMILESCCN1Cc2cc(NC(C)=O)c([N+](=O)[O-])cc2C1
InChIInChI=1S/C12H15N3O3/c1-3-14-6-9-4-11(13-8(2)16)12(15(17)18)5-10(9)7-14/h4-5H,3,6-7H2,1-2H3,(H,13,16)
InChIKeyWHUGVPMJDUVETN-UHFFFAOYSA-N
XLogP1.89
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.89
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-(4-chloro-5-ethyl-2-nitrophenyl)acetamide
CID 119091094
N-[4-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-2-nitrophenyl]acetamide
CID 141498158
N-[4-chloro-5-(fluoromethyl)-2-nitrophenyl]acetamide
CID 22411317
1-[4-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-3-nitrophenyl]ethanone
CID 133377180
2-(4-ethylpiperazin-1-yl)-N-(2-nitrophenyl)acetamide
CID 22199010
N-[2-nitro-4-[(4-phenylpiperazin-1-yl)methyl]phenyl]acetamide
CID 11002720
N-(3-nitro-9-oxofluoren-2-yl)acetamide
CID 3623732
ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
N-[4-methoxy-5-[(4-methylpiperidin-1-yl)methoxy]-2-nitrophenyl]acetamide
CID 67106627
N-(9-hydroxyimino-3-nitrofluoren-2-yl)acetamide
CID 3644095
5-acetamido-4-ethoxy-2-nitrobenzoic acid
CID 56605207
methyl 5-acetamido-2-bromo-4-nitrobenzoate
CID 169494735

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-6-nitro-1,3-dihydroisoindol-5-yl)acetamide?
The IUPAC name of N-(2-ethyl-6-nitro-1,3-dihydroisoindol-5-yl)acetamide (CID 25139889) is N-(2-ethyl-6-nitro-1,3-dihydroisoindol-5-yl)acetamide.
What is the SMILES notation for N-(2-ethyl-6-nitro-1,3-dihydroisoindol-5-yl)acetamide?
The canonical SMILES for N-(2-ethyl-6-nitro-1,3-dihydroisoindol-5-yl)acetamide is CCN1Cc2cc(NC(C)=O)c([N+](=O)[O-])cc2C1.
What is the InChIKey of N-(2-ethyl-6-nitro-1,3-dihydroisoindol-5-yl)acetamide?
The InChIKey is WHUGVPMJDUVETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-3-14-6-9-4-11(13-8(2)16)12(15(17)18)5-10(9)7-14/h4-5H,3,6-7H2,1-2H3,(H,13,16).
What are the key properties of N-(2-ethyl-6-nitro-1,3-dihydroisoindol-5-yl)acetamide?
N-(2-ethyl-6-nitro-1,3-dihydroisoindol-5-yl)acetamide has a molecular weight of 249.27 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-6-nitro-1,3-dihydroisoindol-5-yl)acetamide is sourced from PubChem (CID 25139889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).