N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3,5-dinitrobenzamide

C16H12ClN3O6 — CID 60572063

IUPACN-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3,5-dinitrobenzamide
SMILESO=C(NC1CCOc2c(Cl)cccc21)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C16H12ClN3O6/c17-13-3-1-2-12-14(4-5-26-15(12)13)18-16(21)9-6-10(19(22)23)8-11(7-9)20(24)25/h1-3,6-8,14H,4-5H2,(H,18,21)
InChIKeyNUYXUVPTDBHRDS-UHFFFAOYSA-N
MW377.74 g/mol
LogP3.41
Rot. Bonds4

About N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3,5-dinitrobenzamide

N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3,5-dinitrobenzamide (PubChem CID 60572063) has the molecular formula C16H12ClN3O6 and a molecular weight of 377.74 g/mol. Its IUPAC name is N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3,5-dinitrobenzamide
PubChem CID60572063
Molecular FormulaC16H12ClN3O6
Molecular Weight377.74 g/mol
Exact Mass377.04
IUPAC NameN-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3,5-dinitrobenzamide
SMILESO=C(NC1CCOc2c(Cl)cccc21)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C16H12ClN3O6/c17-13-3-1-2-12-14(4-5-26-15(12)13)18-16(21)9-6-10(19(22)23)8-11(7-9)20(24)25/h1-3,6-8,14H,4-5H2,(H,18,21)
InChIKeyNUYXUVPTDBHRDS-UHFFFAOYSA-N
XLogP3.41
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.74
LogP ≤ 53.41
H-Bond Donors ≤ 51
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

4-acetamido-N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)benzamide
CID 60572091
N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-2-hydroxybenzamide
CID 60572033
N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-2-(methylamino)pyridine-4-carboxamide
CID 124882769
N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)piperidine-4-carboxamide
CID 119301911
N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3-methylazetidine-3-carboxamide
CID 128874525
trans-(1R,2R)-2-[[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125119661
N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 60574675
N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-2-methylquinoline-4-carboxamide
CID 60571804
3,5-dichloro-N-(3,4-dihydro-2H-chromen-4-yl)benzamide
CID 46813722
N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-(methylamino)propanamide
CID 119746250
N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-2-(4-chlorophenyl)sulfonylacetamide
CID 60571835
2-(cyclopropanecarbonylamino)-N-(7,8-dichloro-3,4-dihydro-2H-chromen-4-yl)pyridine-4-carboxamide
CID 138997796

Frequently Asked Questions

What is the IUPAC name of N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3,5-dinitrobenzamide?
The IUPAC name of N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3,5-dinitrobenzamide (CID 60572063) is N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3,5-dinitrobenzamide.
What is the SMILES notation for N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3,5-dinitrobenzamide?
The canonical SMILES for N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3,5-dinitrobenzamide is O=C(NC1CCOc2c(Cl)cccc21)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3,5-dinitrobenzamide?
The InChIKey is NUYXUVPTDBHRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O6/c17-13-3-1-2-12-14(4-5-26-15(12)13)18-16(21)9-6-10(19(22)23)8-11(7-9)20(24)25/h1-3,6-8,14H,4-5H2,(H,18,21).
What are the key properties of N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3,5-dinitrobenzamide?
N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3,5-dinitrobenzamide has a molecular weight of 377.74 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3,5-dinitrobenzamide is sourced from PubChem (CID 60572063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).