2-[(6-nitro-1,3-benzodioxol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid

C12H10N2O7 — CID 60941700

IUPAC2-[(6-nitro-1,3-benzodioxol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C12H10N2O7/c15-11(5-1-6(5)12(16)17)13-7-2-9-10(21-4-20-9)3-8(7)14(18)19/h2-3,5-6H,1,4H2,(H,13,15)(H,16,17)
InChIKeyWBILTCIFLOLCHC-UHFFFAOYSA-N
MW294.22 g/mol
LogP0.98
Rot. Bonds4

About 2-[(6-nitro-1,3-benzodioxol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid

2-[(6-nitro-1,3-benzodioxol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 60941700) has the molecular formula C12H10N2O7 and a molecular weight of 294.22 g/mol. Its IUPAC name is 2-[(6-nitro-1,3-benzodioxol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(6-nitro-1,3-benzodioxol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID60941700
Molecular FormulaC12H10N2O7
Molecular Weight294.22 g/mol
Exact Mass294.05
IUPAC Name2-[(6-nitro-1,3-benzodioxol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C12H10N2O7/c15-11(5-1-6(5)12(16)17)13-7-2-9-10(21-4-20-9)3-8(7)14(18)19/h2-3,5-6H,1,4H2,(H,13,15)(H,16,17)
InChIKeyWBILTCIFLOLCHC-UHFFFAOYSA-N
XLogP0.98
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)cyclopropanecarboxamide
CID 64592217
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
N-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxamide
CID 63005687
N-(6-nitro-1,3-benzodioxol-5-yl)benzamide
CID 60703620
N-(6-nitro-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxamide
CID 43703693
(3R)-N-(6-nitro-1,3-benzodioxol-5-yl)piperidine-3-carboxamide
CID 81119591
2-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120977573
2-ethyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide
CID 110461480
5-chloro-N-(6-nitro-1,3-benzodioxol-5-yl)pentanamide
CID 43697753
cis-(1S,2R)-2-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 93366490
2-(ethylamino)-2-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)propanamide
CID 62832710

Frequently Asked Questions

What is the IUPAC name of 2-[(6-nitro-1,3-benzodioxol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[(6-nitro-1,3-benzodioxol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid (CID 60941700) is 2-[(6-nitro-1,3-benzodioxol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[(6-nitro-1,3-benzodioxol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[(6-nitro-1,3-benzodioxol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 2-[(6-nitro-1,3-benzodioxol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is WBILTCIFLOLCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O7/c15-11(5-1-6(5)12(16)17)13-7-2-9-10(21-4-20-9)3-8(7)14(18)19/h2-3,5-6H,1,4H2,(H,13,15)(H,16,17).
What are the key properties of 2-[(6-nitro-1,3-benzodioxol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid?
2-[(6-nitro-1,3-benzodioxol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 294.22 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-nitro-1,3-benzodioxol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 60941700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).