5-chloro-N-(6-nitro-1,3-benzodioxol-5-yl)pentanamide

C12H13ClN2O5 — CID 43697753

IUPAC5-chloro-N-(6-nitro-1,3-benzodioxol-5-yl)pentanamide
SMILESO=C(CCCCCl)Nc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C12H13ClN2O5/c13-4-2-1-3-12(16)14-8-5-10-11(20-7-19-10)6-9(8)15(17)18/h5-6H,1-4,7H2,(H,14,16)
InChIKeyHICSNLQTBHNSTM-UHFFFAOYSA-N
MW300.70 g/mol
LogP2.67
Rot. Bonds6

About 5-chloro-N-(6-nitro-1,3-benzodioxol-5-yl)pentanamide

5-chloro-N-(6-nitro-1,3-benzodioxol-5-yl)pentanamide (PubChem CID 43697753) has the molecular formula C12H13ClN2O5 and a molecular weight of 300.70 g/mol. Its IUPAC name is 5-chloro-N-(6-nitro-1,3-benzodioxol-5-yl)pentanamide.

Molecular Properties

Compound Name5-chloro-N-(6-nitro-1,3-benzodioxol-5-yl)pentanamide
PubChem CID43697753
Molecular FormulaC12H13ClN2O5
Molecular Weight300.70 g/mol
Exact Mass300.05
IUPAC Name5-chloro-N-(6-nitro-1,3-benzodioxol-5-yl)pentanamide
SMILESO=C(CCCCCl)Nc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C12H13ClN2O5/c13-4-2-1-3-12(16)14-8-5-10-11(20-7-19-10)6-9(8)15(17)18/h5-6H,1-4,7H2,(H,14,16)
InChIKeyHICSNLQTBHNSTM-UHFFFAOYSA-N
XLogP2.67
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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

5-hydroxy-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide
CID 79193845
5-amino-N-(6-nitro-1,3-benzodioxol-5-yl)hexanamide
CID 82850116
5-chloro-N-(2-nitrophenyl)pentanamide
CID 43699352
N-(6-nitro-1,3-benzodioxol-5-yl)cyclopropanecarboxamide
CID 64592217
2-ethyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide
CID 110461480
N-(6-nitro-1,3-benzodioxol-5-yl)benzamide
CID 60703620
N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide
CID 4151242
2-(ethylamino)-2-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)propanamide
CID 62832710
4-chloro-N-(2,4-difluoro-5-nitrophenyl)butanamide
CID 55203675
2-[(6-nitro-1,3-benzodioxol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60941700
2-(aminomethyl)-3-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide
CID 65225135
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(prop-2-enylamino)acetamide
CID 79271026

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(6-nitro-1,3-benzodioxol-5-yl)pentanamide?
The IUPAC name of 5-chloro-N-(6-nitro-1,3-benzodioxol-5-yl)pentanamide (CID 43697753) is 5-chloro-N-(6-nitro-1,3-benzodioxol-5-yl)pentanamide.
What is the SMILES notation for 5-chloro-N-(6-nitro-1,3-benzodioxol-5-yl)pentanamide?
The canonical SMILES for 5-chloro-N-(6-nitro-1,3-benzodioxol-5-yl)pentanamide is O=C(CCCCCl)Nc1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 5-chloro-N-(6-nitro-1,3-benzodioxol-5-yl)pentanamide?
The InChIKey is HICSNLQTBHNSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O5/c13-4-2-1-3-12(16)14-8-5-10-11(20-7-19-10)6-9(8)15(17)18/h5-6H,1-4,7H2,(H,14,16).
What are the key properties of 5-chloro-N-(6-nitro-1,3-benzodioxol-5-yl)pentanamide?
5-chloro-N-(6-nitro-1,3-benzodioxol-5-yl)pentanamide has a molecular weight of 300.70 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(6-nitro-1,3-benzodioxol-5-yl)pentanamide is sourced from PubChem (CID 43697753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).