N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide

C19H18N2O5 — CID 99812955

IUPACN-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
SMILESO=C(Cc1cc2c(cc1[N+](=O)[O-])OCCO2)NC[C@H]1Cc2ccccc21
InChIInChI=1S/C19H18N2O5/c22-19(20-11-14-7-12-3-1-2-4-15(12)14)9-13-8-17-18(26-6-5-25-17)10-16(13)21(23)24/h1-4,8,10,14H,5-7,9,11H2,(H,20,22)/t14-/m1/s1
InChIKeyXUZJHPALGAEPNT-CQSZACIVSA-N
MW354.36 g/mol
LogP2.36
Rot. Bonds5

About N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide

N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide (PubChem CID 99812955) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide.

Molecular Properties

Compound NameN-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
PubChem CID99812955
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC NameN-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
SMILESO=C(Cc1cc2c(cc1[N+](=O)[O-])OCCO2)NC[C@H]1Cc2ccccc21
InChIInChI=1S/C19H18N2O5/c22-19(20-11-14-7-12-3-1-2-4-15(12)14)9-13-8-17-18(26-6-5-25-17)10-16(13)21(23)24/h1-4,8,10,14H,5-7,9,11H2,(H,20,22)/t14-/m1/s1
InChIKeyXUZJHPALGAEPNT-CQSZACIVSA-N
XLogP2.36
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.36
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-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[4-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-oxoethyl]phenyl]acetamide
CID 166214928
N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 51203429
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-oxobutanamide
CID 60815550
N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 47008998
N-[(2-methoxyphenyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344806
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylpropanamide
CID 60810919
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 31444049
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-nitroaniline
CID 60817613
4-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,5-oxadiazole-3-carboxamide
CID 62688514
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)methanamine
CID 60815542
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-nitrophenyl)methyl]methanamine
CID 60816147
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-chloro-4-nitrophenyl)methyl]methanamine
CID 66396958

Frequently Asked Questions

What is the IUPAC name of N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide?
The IUPAC name of N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide (CID 99812955) is N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide.
What is the SMILES notation for N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide?
The canonical SMILES for N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide is O=C(Cc1cc2c(cc1[N+](=O)[O-])OCCO2)NC[C@H]1Cc2ccccc21.
What is the InChIKey of N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide?
The InChIKey is XUZJHPALGAEPNT-CQSZACIVSA-N. The full InChI is InChI=1S/C19H18N2O5/c22-19(20-11-14-7-12-3-1-2-4-15(12)14)9-13-8-17-18(26-6-5-25-17)10-16(13)21(23)24/h1-4,8,10,14H,5-7,9,11H2,(H,20,22)/t14-/m1/s1.
What are the key properties of N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide?
N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide has a molecular weight of 354.36 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide is sourced from PubChem (CID 99812955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).