N-(1H-benzimidazol-2-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C17H14N4O5 — CID 18105129

IUPACN-(1H-benzimidazol-2-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C17H14N4O5/c22-17(18-9-16-19-11-3-1-2-4-12(11)20-16)10-7-14-15(26-6-5-25-14)8-13(10)21(23)24/h1-4,7-8H,5-6,9H2,(H,18,22)(H,19,20)
InChIKeyAOFGHJVKGUHZCN-UHFFFAOYSA-N
MW354.32 g/mol
LogP2.17
Rot. Bonds4

About N-(1H-benzimidazol-2-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide

N-(1H-benzimidazol-2-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 18105129) has the molecular formula C17H14N4O5 and a molecular weight of 354.32 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID18105129
Molecular FormulaC17H14N4O5
Molecular Weight354.32 g/mol
Exact Mass354.10
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C17H14N4O5/c22-17(18-9-16-19-11-3-1-2-4-12(11)20-16)10-7-14-15(26-6-5-25-14)8-13(10)21(23)24/h1-4,7-8H,5-6,9H2,(H,18,22)(H,19,20)
InChIKeyAOFGHJVKGUHZCN-UHFFFAOYSA-N
XLogP2.17
TPSA119.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 52.17
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-(1H-benzimidazol-2-ylmethyl)-4-chloro-2-nitrobenzamide
CID 18105058
N-(1H-benzimidazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18105110
N-[(2-methoxyphenyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344806
N-(1H-benzimidazol-2-ylmethyl)-2-fluorobenzamide
CID 947655
N-(1H-benzimidazol-2-ylmethyl)-4-nitro-1H-pyrrole-2-carboxamide
CID 78913198
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-2-nitrobenzamide
CID 27161579
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 31444049
N-(1H-benzimidazol-2-ylmethyl)-2-chloro-4,5-difluorobenzamide
CID 78769893
N-(1H-benzimidazol-2-ylmethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 51205051
N-(1H-benzimidazol-2-ylmethyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 78769778
N-(1H-benzimidazol-2-ylmethyl)-2,5-dichloropyridine-4-carboxamide
CID 105055625
methyl N-[4-[[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]methyl]phenyl]carbamate
CID 55846187

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 18105129) is N-(1H-benzimidazol-2-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is O=C(NCc1nc2ccccc2[nH]1)c1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is AOFGHJVKGUHZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O5/c22-17(18-9-16-19-11-3-1-2-4-12(11)20-16)10-7-14-15(26-6-5-25-14)8-13(10)21(23)24/h1-4,7-8H,5-6,9H2,(H,18,22)(H,19,20).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-(1H-benzimidazol-2-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 354.32 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 18105129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).