2-methyl-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-3-nitrobenzamide

C18H18N2O4 — CID 108734181

IUPAC2-methyl-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-3-nitrobenzamide
SMILESCc1ccc2c(c1)C(NC(=O)c1cccc([N+](=O)[O-])c1C)CCO2
InChIInChI=1S/C18H18N2O4/c1-11-6-7-17-14(10-11)15(8-9-24-17)19-18(21)13-4-3-5-16(12(13)2)20(22)23/h3-7,10,15H,8-9H2,1-2H3,(H,19,21)
InChIKeyYXUVHXYDADDRCS-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.47
Rot. Bonds3

About 2-methyl-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-3-nitrobenzamide

2-methyl-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-3-nitrobenzamide (PubChem CID 108734181) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 2-methyl-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-methyl-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-3-nitrobenzamide
PubChem CID108734181
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name2-methyl-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-3-nitrobenzamide
SMILESCc1ccc2c(c1)C(NC(=O)c1cccc([N+](=O)[O-])c1C)CCO2
InChIInChI=1S/C18H18N2O4/c1-11-6-7-17-14(10-11)15(8-9-24-17)19-18(21)13-4-3-5-16(12(13)2)20(22)23/h3-7,10,15H,8-9H2,1-2H3,(H,19,21)
InChIKeyYXUVHXYDADDRCS-UHFFFAOYSA-N
XLogP3.47
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-3-nitro-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]benzamide
CID 99995286
2-benzoyl-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)benzamide
CID 108757445
N-(3,4-dihydro-2H-chromen-4-yl)-2-methoxy-5-nitrobenzamide
CID 18115291
2-methyl-3-nitro-N-[(3S)-2-oxothiolan-3-yl]benzamide
CID 755948
2-methyl-N-[4-(methylamino)cyclohexyl]-3-nitrobenzamide
CID 79117750
2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-3-nitrobenzamide
CID 2235548
2,2,2-trichloro-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)acetamide
CID 108734077
N-(3,4-dihydro-2H-chromen-4-yl)-2-(5-methyl-2-nitrophenoxy)acetamide
CID 46608472
2-chloro-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-nitrobenzamide
CID 108742234
2-chloro-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)propanamide
CID 108734122
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-nitrobenzamide
CID 6952825
2-methyl-3-nitro-N-piperidin-4-ylbenzamide;hydrochloride
CID 119386306

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-3-nitrobenzamide?
The IUPAC name of 2-methyl-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-3-nitrobenzamide (CID 108734181) is 2-methyl-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-3-nitrobenzamide.
What is the SMILES notation for 2-methyl-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-3-nitrobenzamide?
The canonical SMILES for 2-methyl-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-3-nitrobenzamide is Cc1ccc2c(c1)C(NC(=O)c1cccc([N+](=O)[O-])c1C)CCO2.
What is the InChIKey of 2-methyl-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-3-nitrobenzamide?
The InChIKey is YXUVHXYDADDRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-11-6-7-17-14(10-11)15(8-9-24-17)19-18(21)13-4-3-5-16(12(13)2)20(22)23/h3-7,10,15H,8-9H2,1-2H3,(H,19,21).
What are the key properties of 2-methyl-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-3-nitrobenzamide?
2-methyl-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-3-nitrobenzamide has a molecular weight of 326.35 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-3-nitrobenzamide is sourced from PubChem (CID 108734181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).