7-nitro-1,3-benzodioxole-5-carboxamide

C8H6N2O5 — CID 116987947

IUPAC7-nitro-1,3-benzodioxole-5-carboxamide
SMILESNC(=O)c1cc2c(c([N+](=O)[O-])c1)OCO2
InChIInChI=1S/C8H6N2O5/c9-8(11)4-1-5(10(12)13)7-6(2-4)14-3-15-7/h1-2H,3H2,(H2,9,11)
InChIKeyKSUFCFJGDZGDBY-UHFFFAOYSA-N
MW210.15 g/mol
LogP0.42
Rot. Bonds2

About 7-nitro-1,3-benzodioxole-5-carboxamide

7-nitro-1,3-benzodioxole-5-carboxamide (PubChem CID 116987947) has the molecular formula C8H6N2O5 and a molecular weight of 210.15 g/mol. Its IUPAC name is 7-nitro-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-nitro-1,3-benzodioxole-5-carboxamide
PubChem CID116987947
Molecular FormulaC8H6N2O5
Molecular Weight210.15 g/mol
Exact Mass210.03
IUPAC Name7-nitro-1,3-benzodioxole-5-carboxamide
SMILESNC(=O)c1cc2c(c([N+](=O)[O-])c1)OCO2
InChIInChI=1S/C8H6N2O5/c9-8(11)4-1-5(10(12)13)7-6(2-4)14-3-15-7/h1-2H,3H2,(H2,9,11)
InChIKeyKSUFCFJGDZGDBY-UHFFFAOYSA-N
XLogP0.42
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.15
LogP ≤ 50.42
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'}

Analyze 7-nitro-1,3-benzodioxole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(7-nitro-1,3-benzodioxol-5-yl)propan-2-one
CID 116987901
N-[(E)-(7-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-4-carboxamide
CID 5333683
3-amino-4,5-dinitrobenzamide
CID 131501988
N-[(7-nitro-1,3-benzodioxol-5-yl)methyl]propan-2-amine
CID 116987853
(E,4E)-4-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]hex-2-enoic acid
CID 87843817
4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-nitrobenzamide
CID 134051274
6-nitro-1,3-benzodioxole-5-carboxylate
CID 6994262
4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26908207
4-fluoro-3-methyl-5-nitrobenzamide
CID 118821864
4-chloro-3-hydroxy-5-nitrobenzamide;molecular hydrogen
CID 176693426
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
4-ethyl-3-nitrobenzamide
CID 57169483

Frequently Asked Questions

What is the IUPAC name of 7-nitro-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-nitro-1,3-benzodioxole-5-carboxamide (CID 116987947) is 7-nitro-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-nitro-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-nitro-1,3-benzodioxole-5-carboxamide is NC(=O)c1cc2c(c([N+](=O)[O-])c1)OCO2.
What is the InChIKey of 7-nitro-1,3-benzodioxole-5-carboxamide?
The InChIKey is KSUFCFJGDZGDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O5/c9-8(11)4-1-5(10(12)13)7-6(2-4)14-3-15-7/h1-2H,3H2,(H2,9,11).
What are the key properties of 7-nitro-1,3-benzodioxole-5-carboxamide?
7-nitro-1,3-benzodioxole-5-carboxamide has a molecular weight of 210.15 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 116987947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).