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

C14H10N2O5 — CID 60703620

IUPACN-(6-nitro-1,3-benzodioxol-5-yl)benzamide
SMILESO=C(Nc1cc2c(cc1[N+](=O)[O-])OCO2)c1ccccc1
InChIInChI=1S/C14H10N2O5/c17-14(9-4-2-1-3-5-9)15-10-6-12-13(21-8-20-12)7-11(10)16(18)19/h1-7H,8H2,(H,15,17)
InChIKeyZETSHIIBRMGTDZ-UHFFFAOYSA-N
MW286.24 g/mol
LogP2.58
Rot. Bonds3

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

N-(6-nitro-1,3-benzodioxol-5-yl)benzamide (PubChem CID 60703620) has the molecular formula C14H10N2O5 and a molecular weight of 286.24 g/mol. Its IUPAC name is N-(6-nitro-1,3-benzodioxol-5-yl)benzamide.

Molecular Properties

Compound NameN-(6-nitro-1,3-benzodioxol-5-yl)benzamide
PubChem CID60703620
Molecular FormulaC14H10N2O5
Molecular Weight286.24 g/mol
Exact Mass286.06
IUPAC NameN-(6-nitro-1,3-benzodioxol-5-yl)benzamide
SMILESO=C(Nc1cc2c(cc1[N+](=O)[O-])OCO2)c1ccccc1
InChIInChI=1S/C14H10N2O5/c17-14(9-4-2-1-3-5-9)15-10-6-12-13(21-8-20-12)7-11(10)16(18)19/h1-7H,8H2,(H,15,17)
InChIKeyZETSHIIBRMGTDZ-UHFFFAOYSA-N
XLogP2.58
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 52.58
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-cyano-1,3-benzodioxol-5-yl)benzamide
CID 175888730
2-chloro-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)benzamide
CID 5099106
N-(6-nitro-1,3-benzodioxol-5-yl)cyclopropanecarboxamide
CID 64592217
N-(4-iodo-2-nitrophenyl)benzamide
CID 177460424
N-(4,5-dimethoxy-2-nitrophenyl)-1,3-benzodioxole-5-carboxamide
CID 110443650
2-[(6-nitro-1,3-benzodioxol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60941700
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-nitrobenzamide
CID 926573
6-nitro-N-(1-phenylethyl)-1,3-benzodioxol-5-amine
CID 43233000
2-ethyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide
CID 110461480
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-benzamidobenzamide
CID 36753669
N-[(2-aminophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine
CID 66386271
5-chloro-N-(6-nitro-1,3-benzodioxol-5-yl)pentanamide
CID 43697753

Frequently Asked Questions

What is the IUPAC name of N-(6-nitro-1,3-benzodioxol-5-yl)benzamide?
The IUPAC name of N-(6-nitro-1,3-benzodioxol-5-yl)benzamide (CID 60703620) is N-(6-nitro-1,3-benzodioxol-5-yl)benzamide.
What is the SMILES notation for N-(6-nitro-1,3-benzodioxol-5-yl)benzamide?
The canonical SMILES for N-(6-nitro-1,3-benzodioxol-5-yl)benzamide is O=C(Nc1cc2c(cc1[N+](=O)[O-])OCO2)c1ccccc1.
What is the InChIKey of N-(6-nitro-1,3-benzodioxol-5-yl)benzamide?
The InChIKey is ZETSHIIBRMGTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O5/c17-14(9-4-2-1-3-5-9)15-10-6-12-13(21-8-20-12)7-11(10)16(18)19/h1-7H,8H2,(H,15,17).
What are the key properties of N-(6-nitro-1,3-benzodioxol-5-yl)benzamide?
N-(6-nitro-1,3-benzodioxol-5-yl)benzamide has a molecular weight of 286.24 g/mol, XLogP of 2.58, 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)benzamide is sourced from PubChem (CID 60703620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).