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

C11H10N2O5 — CID 64592217

IUPACN-(6-nitro-1,3-benzodioxol-5-yl)cyclopropanecarboxamide
SMILESO=C(Nc1cc2c(cc1[N+](=O)[O-])OCO2)C1CC1
InChIInChI=1S/C11H10N2O5/c14-11(6-1-2-6)12-7-3-9-10(18-5-17-9)4-8(7)13(15)16/h3-4,6H,1-2,5H2,(H,12,14)
InChIKeyHAZPTAXSEGAQNM-UHFFFAOYSA-N
MW250.21 g/mol
LogP1.67
Rot. Bonds3

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

N-(6-nitro-1,3-benzodioxol-5-yl)cyclopropanecarboxamide (PubChem CID 64592217) has the molecular formula C11H10N2O5 and a molecular weight of 250.21 g/mol. Its IUPAC name is N-(6-nitro-1,3-benzodioxol-5-yl)cyclopropanecarboxamide.

Molecular Properties

Compound NameN-(6-nitro-1,3-benzodioxol-5-yl)cyclopropanecarboxamide
PubChem CID64592217
Molecular FormulaC11H10N2O5
Molecular Weight250.21 g/mol
Exact Mass250.06
IUPAC NameN-(6-nitro-1,3-benzodioxol-5-yl)cyclopropanecarboxamide
SMILESO=C(Nc1cc2c(cc1[N+](=O)[O-])OCO2)C1CC1
InChIInChI=1S/C11H10N2O5/c14-11(6-1-2-6)12-7-3-9-10(18-5-17-9)4-8(7)13(15)16/h3-4,6H,1-2,5H2,(H,12,14)
InChIKeyHAZPTAXSEGAQNM-UHFFFAOYSA-N
XLogP1.67
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxamide
CID 63005687
(3R)-N-(6-nitro-1,3-benzodioxol-5-yl)piperidine-3-carboxamide
CID 81119591
2-[(6-nitro-1,3-benzodioxol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60941700
N-(6-nitro-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxamide
CID 43703693
N-(6-nitro-1,3-benzodioxol-5-yl)benzamide
CID 60703620
2-ethyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide
CID 110461480
trans-(1R,2R)-2-methyl-N-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropane-1-carboxamide
CID 95607747
2-methyl-N-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropane-1-carboxamide
CID 56810503
5-chloro-N-(6-nitro-1,3-benzodioxol-5-yl)pentanamide
CID 43697753
2-(ethylamino)-2-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)propanamide
CID 62832710
2-(aminomethyl)-3-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide
CID 65225135
cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methanone
CID 177352316

Frequently Asked Questions

What is the IUPAC name of N-(6-nitro-1,3-benzodioxol-5-yl)cyclopropanecarboxamide?
The IUPAC name of N-(6-nitro-1,3-benzodioxol-5-yl)cyclopropanecarboxamide (CID 64592217) is N-(6-nitro-1,3-benzodioxol-5-yl)cyclopropanecarboxamide.
What is the SMILES notation for N-(6-nitro-1,3-benzodioxol-5-yl)cyclopropanecarboxamide?
The canonical SMILES for N-(6-nitro-1,3-benzodioxol-5-yl)cyclopropanecarboxamide is O=C(Nc1cc2c(cc1[N+](=O)[O-])OCO2)C1CC1.
What is the InChIKey of N-(6-nitro-1,3-benzodioxol-5-yl)cyclopropanecarboxamide?
The InChIKey is HAZPTAXSEGAQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O5/c14-11(6-1-2-6)12-7-3-9-10(18-5-17-9)4-8(7)13(15)16/h3-4,6H,1-2,5H2,(H,12,14).
What are the key properties of N-(6-nitro-1,3-benzodioxol-5-yl)cyclopropanecarboxamide?
N-(6-nitro-1,3-benzodioxol-5-yl)cyclopropanecarboxamide has a molecular weight of 250.21 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-nitro-1,3-benzodioxol-5-yl)cyclopropanecarboxamide is sourced from PubChem (CID 64592217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).