N-[4-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylcarbamoyl]phenyl]-2-nitrobenzamide

C24H21N3O5 — CID 2196990

IUPACN-[4-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylcarbamoyl]phenyl]-2-nitrobenzamide
SMILESO=C(NC[C@@H]1OCCc2ccccc21)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C24H21N3O5/c28-23(25-15-22-19-6-2-1-5-16(19)13-14-32-22)17-9-11-18(12-10-17)26-24(29)20-7-3-4-8-21(20)27(30)31/h1-12,22H,13-15H2,(H,25,28)(H,26,29)/t22-/m0/s1
InChIKeyPLOSLTQEIKJCHD-QFIPXVFZSA-N
MW431.45 g/mol
LogP3.89
Rot. Bonds6

About N-[4-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylcarbamoyl]phenyl]-2-nitrobenzamide

N-[4-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylcarbamoyl]phenyl]-2-nitrobenzamide (PubChem CID 2196990) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is N-[4-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylcarbamoyl]phenyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylcarbamoyl]phenyl]-2-nitrobenzamide
PubChem CID2196990
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC NameN-[4-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylcarbamoyl]phenyl]-2-nitrobenzamide
SMILESO=C(NC[C@@H]1OCCc2ccccc21)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C24H21N3O5/c28-23(25-15-22-19-6-2-1-5-16(19)13-14-32-22)17-9-11-18(12-10-17)26-24(29)20-7-3-4-8-21(20)27(30)31/h1-12,22H,13-15H2,(H,25,28)(H,26,29)/t22-/m0/s1
InChIKeyPLOSLTQEIKJCHD-QFIPXVFZSA-N
XLogP3.89
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.89
H-Bond Donors ≤ 52
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

2,4-dichloro-N-[4-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methylcarbamoyl]phenyl]benzamide
CID 2196671
2-bromo-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide
CID 3132819
ethyl 4-[[2-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-2-oxoacetyl]amino]benzoate
CID 7470331
2-nitro-N-[4-[2-(propanoylamino)ethylcarbamoyl]phenyl]benzamide
CID 121062307
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N'-(4-methoxyphenyl)oxamide
CID 40918392
2-[(2-nitrobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 42426628
2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(6-methyl-5-nitro-2-pyridinyl)acetamide
CID 97066159
2-nitro-N-(4-phenylphenyl)benzamide
CID 3096329
2-methyl-N-[4-[[(2-nitrobenzoyl)amino]carbamoyl]phenyl]benzamide
CID 3393738
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 50958581
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetamide
CID 3220568
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(3-hydroxy-3-methylbut-1-ynyl)benzamide
CID 95131730

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylcarbamoyl]phenyl]-2-nitrobenzamide?
The IUPAC name of N-[4-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylcarbamoyl]phenyl]-2-nitrobenzamide (CID 2196990) is N-[4-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylcarbamoyl]phenyl]-2-nitrobenzamide.
What is the SMILES notation for N-[4-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylcarbamoyl]phenyl]-2-nitrobenzamide?
The canonical SMILES for N-[4-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylcarbamoyl]phenyl]-2-nitrobenzamide is O=C(NC[C@@H]1OCCc2ccccc21)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[4-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylcarbamoyl]phenyl]-2-nitrobenzamide?
The InChIKey is PLOSLTQEIKJCHD-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21N3O5/c28-23(25-15-22-19-6-2-1-5-16(19)13-14-32-22)17-9-11-18(12-10-17)26-24(29)20-7-3-4-8-21(20)27(30)31/h1-12,22H,13-15H2,(H,25,28)(H,26,29)/t22-/m0/s1.
What are the key properties of N-[4-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylcarbamoyl]phenyl]-2-nitrobenzamide?
N-[4-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylcarbamoyl]phenyl]-2-nitrobenzamide has a molecular weight of 431.45 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylcarbamoyl]phenyl]-2-nitrobenzamide is sourced from PubChem (CID 2196990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).