2-methyl-3-nitro-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]benzamide

C20H22N2O4 — CID 99995286

IUPAC2-methyl-3-nitro-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]benzamide
SMILESCc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C20H22N2O4/c1-12-8-9-15-16(11-20(3,4)26-18(15)10-12)21-19(23)14-6-5-7-17(13(14)2)22(24)25/h5-10,16H,11H2,1-4H3,(H,21,23)/t16-/m1/s1
InChIKeyKGOKARYHWMRIFT-MRXNPFEDSA-N
MW354.41 g/mol
LogP4.24
Rot. Bonds3

About 2-methyl-3-nitro-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]benzamide

2-methyl-3-nitro-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]benzamide (PubChem CID 99995286) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]benzamide.

Molecular Properties

Compound Name2-methyl-3-nitro-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]benzamide
PubChem CID99995286
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name2-methyl-3-nitro-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]benzamide
SMILESCc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C20H22N2O4/c1-12-8-9-15-16(11-20(3,4)26-18(15)10-12)21-19(23)14-6-5-7-17(13(14)2)22(24)25/h5-10,16H,11H2,1-4H3,(H,21,23)/t16-/m1/s1
InChIKeyKGOKARYHWMRIFT-MRXNPFEDSA-N
XLogP4.24
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.24
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-[methyl(methylsulfonyl)amino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)benzamide
CID 132665014
2-methylsulfanyl-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)benzamide
CID 132652294
2-methyl-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-3-nitrobenzamide
CID 108734181
3-methoxy-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)benzamide
CID 132651013
2-amino-4-methyl-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)pyrimidine-5-carboxamide
CID 91795887
methyl 2-methyl-3-[(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]benzoate
CID 133215933
methyl 2-methyl-3-[[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate
CID 100719812
5-methyl-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)-1,3-oxazole-4-carboxamide
CID 122561508
5-methyl-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]-1,3-oxazole-4-carboxamide
CID 125439478
2-(N-methylsulfonyl-3-nitroanilino)-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 30230657
5-methoxy-4-oxo-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)-1H-pyridine-2-carboxamide
CID 131935068
2-methyl-3-nitro-N-[(3S)-2-oxothiolan-3-yl]benzamide
CID 755948

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]benzamide?
The IUPAC name of 2-methyl-3-nitro-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]benzamide (CID 99995286) is 2-methyl-3-nitro-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]benzamide.
What is the SMILES notation for 2-methyl-3-nitro-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]benzamide?
The canonical SMILES for 2-methyl-3-nitro-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]benzamide is Cc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of 2-methyl-3-nitro-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]benzamide?
The InChIKey is KGOKARYHWMRIFT-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-12-8-9-15-16(11-20(3,4)26-18(15)10-12)21-19(23)14-6-5-7-17(13(14)2)22(24)25/h5-10,16H,11H2,1-4H3,(H,21,23)/t16-/m1/s1.
What are the key properties of 2-methyl-3-nitro-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]benzamide?
2-methyl-3-nitro-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]benzamide has a molecular weight of 354.41 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]benzamide is sourced from PubChem (CID 99995286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).