N-(2-methyl-5-nitrophenyl)-3,4-dihydro-2H-chromene-3-carboxamide

C17H16N2O4 — CID 46628945

IUPACN-(2-methyl-5-nitrophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C1COc2ccccc2C1
InChIInChI=1S/C17H16N2O4/c1-11-6-7-14(19(21)22)9-15(11)18-17(20)13-8-12-4-2-3-5-16(12)23-10-13/h2-7,9,13H,8,10H2,1H3,(H,18,20)
InChIKeyPLKREKZUZZYUAS-UHFFFAOYSA-N
MW312.33 g/mol
LogP3.09
Rot. Bonds3

About N-(2-methyl-5-nitrophenyl)-3,4-dihydro-2H-chromene-3-carboxamide

N-(2-methyl-5-nitrophenyl)-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 46628945) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is N-(2-methyl-5-nitrophenyl)-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-5-nitrophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID46628945
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC NameN-(2-methyl-5-nitrophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C1COc2ccccc2C1
InChIInChI=1S/C17H16N2O4/c1-11-6-7-14(19(21)22)9-15(11)18-17(20)13-8-12-4-2-3-5-16(12)23-10-13/h2-7,9,13H,8,10H2,1H3,(H,18,20)
InChIKeyPLKREKZUZZYUAS-UHFFFAOYSA-N
XLogP3.09
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.09
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

(3S)-N-(3-acetamido-4-methylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95153639
1-N,4-N-bis(2-methyl-5-nitrophenyl)cyclohexane-1,4-dicarboxamide
CID 4927083
N-(4-bromo-2-methylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 60675882
N-(4-chloro-2-methylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578098
N-(2-methyl-5-nitrophenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51314339
N-(2-cyanophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 60675908
N-(3-amino-4-methylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 62057628
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 27247904
1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 99817602
N-(4,6-dimethyl-2-pyridinyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 22105811
N-(2-amino-5-chlorophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 63563206
trans-(1R,2R)-3-methylidene-1-N,2-N-bis(2-methyl-5-nitrophenyl)cyclopropane-1,2-dicarboxamide
CID 2327600

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-nitrophenyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of N-(2-methyl-5-nitrophenyl)-3,4-dihydro-2H-chromene-3-carboxamide (CID 46628945) is N-(2-methyl-5-nitrophenyl)-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for N-(2-methyl-5-nitrophenyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for N-(2-methyl-5-nitrophenyl)-3,4-dihydro-2H-chromene-3-carboxamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)C1COc2ccccc2C1.
What is the InChIKey of N-(2-methyl-5-nitrophenyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is PLKREKZUZZYUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-11-6-7-14(19(21)22)9-15(11)18-17(20)13-8-12-4-2-3-5-16(12)23-10-13/h2-7,9,13H,8,10H2,1H3,(H,18,20).
What are the key properties of N-(2-methyl-5-nitrophenyl)-3,4-dihydro-2H-chromene-3-carboxamide?
N-(2-methyl-5-nitrophenyl)-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 312.33 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-nitrophenyl)-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 46628945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).