N-(3,4-dihydro-2H-chromen-4-yl)-2-methoxy-5-nitrobenzamide

C17H16N2O5 — CID 18115291

IUPACN-(3,4-dihydro-2H-chromen-4-yl)-2-methoxy-5-nitrobenzamide
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)NC1CCOc2ccccc21
InChIInChI=1S/C17H16N2O5/c1-23-15-7-6-11(19(21)22)10-13(15)17(20)18-14-8-9-24-16-5-3-2-4-12(14)16/h2-7,10,14H,8-9H2,1H3,(H,18,20)
InChIKeyLUYOAVVNYZDEAP-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.86
Rot. Bonds4

About N-(3,4-dihydro-2H-chromen-4-yl)-2-methoxy-5-nitrobenzamide

N-(3,4-dihydro-2H-chromen-4-yl)-2-methoxy-5-nitrobenzamide (PubChem CID 18115291) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-4-yl)-2-methoxy-5-nitrobenzamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-chromen-4-yl)-2-methoxy-5-nitrobenzamide
PubChem CID18115291
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC NameN-(3,4-dihydro-2H-chromen-4-yl)-2-methoxy-5-nitrobenzamide
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)NC1CCOc2ccccc21
InChIInChI=1S/C17H16N2O5/c1-23-15-7-6-11(19(21)22)10-13(15)17(20)18-14-8-9-24-16-5-3-2-4-12(14)16/h2-7,10,14H,8-9H2,1H3,(H,18,20)
InChIKeyLUYOAVVNYZDEAP-UHFFFAOYSA-N
XLogP2.86
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.86
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-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 31361844
N-cyclopropyl-2-methoxy-5-nitrobenzamide
CID 9210144
N-(3,4-dihydro-2H-chromen-4-yl)-2-methoxy-5-morpholin-4-ylsulfonylbenzamide
CID 16561402
2-chloro-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-nitrobenzamide
CID 108742234
3-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-methoxybenzamide
CID 8819799
N-(3,4-dihydro-2H-chromen-4-yl)-3-methoxy-4-methylbenzamide
CID 18115323
N-[(1R,2R)-2-hydroxycyclohexyl]-2-methoxy-5-nitrobenzamide
CID 104927344
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methoxy-3-nitrophenyl)methyl]guanidine
CID 119140908
N-(3,4-dihydro-2H-chromen-4-yl)-2-fluorobenzamide
CID 18193126
2-methyl-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-3-nitrobenzamide
CID 108734181
N-(3,3-dimethylcyclopentyl)-2-methoxy-5-nitrobenzamide
CID 115880925
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 46607103

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-4-yl)-2-methoxy-5-nitrobenzamide?
The IUPAC name of N-(3,4-dihydro-2H-chromen-4-yl)-2-methoxy-5-nitrobenzamide (CID 18115291) is N-(3,4-dihydro-2H-chromen-4-yl)-2-methoxy-5-nitrobenzamide.
What is the SMILES notation for N-(3,4-dihydro-2H-chromen-4-yl)-2-methoxy-5-nitrobenzamide?
The canonical SMILES for N-(3,4-dihydro-2H-chromen-4-yl)-2-methoxy-5-nitrobenzamide is COc1ccc([N+](=O)[O-])cc1C(=O)NC1CCOc2ccccc21.
What is the InChIKey of N-(3,4-dihydro-2H-chromen-4-yl)-2-methoxy-5-nitrobenzamide?
The InChIKey is LUYOAVVNYZDEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-23-15-7-6-11(19(21)22)10-13(15)17(20)18-14-8-9-24-16-5-3-2-4-12(14)16/h2-7,10,14H,8-9H2,1H3,(H,18,20).
What are the key properties of N-(3,4-dihydro-2H-chromen-4-yl)-2-methoxy-5-nitrobenzamide?
N-(3,4-dihydro-2H-chromen-4-yl)-2-methoxy-5-nitrobenzamide has a molecular weight of 328.32 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-chromen-4-yl)-2-methoxy-5-nitrobenzamide is sourced from PubChem (CID 18115291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).