2-amino-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-5-nitrobenzamide

C16H15N3O4 — CID 99785349

IUPAC2-amino-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-5-nitrobenzamide
SMILESNc1ccc([N+](=O)[O-])cc1C(=O)N[C@@H]1COc2ccccc2C1
InChIInChI=1S/C16H15N3O4/c17-14-6-5-12(19(21)22)8-13(14)16(20)18-11-7-10-3-1-2-4-15(10)23-9-11/h1-6,8,11H,7,9,17H2,(H,18,20)/t11-/m0/s1
InChIKeyOJZOTMPIDKMCEF-NSHDSACASA-N
MW313.31 g/mol
LogP1.91
Rot. Bonds3

About 2-amino-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-5-nitrobenzamide

2-amino-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-5-nitrobenzamide (PubChem CID 99785349) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is 2-amino-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-5-nitrobenzamide
PubChem CID99785349
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name2-amino-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-5-nitrobenzamide
SMILESNc1ccc([N+](=O)[O-])cc1C(=O)N[C@@H]1COc2ccccc2C1
InChIInChI=1S/C16H15N3O4/c17-14-6-5-12(19(21)22)8-13(14)16(20)18-11-7-10-3-1-2-4-15(10)23-9-11/h1-6,8,11H,7,9,17H2,(H,18,20)/t11-/m0/s1
InChIKeyOJZOTMPIDKMCEF-NSHDSACASA-N
XLogP1.91
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3R)-3,4-dihydro-2H-chromen-3-yl]benzamide
CID 93499192
N-(2-methyl-5-nitrophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 46628945
3-amino-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]pyrazine-2-carboxamide
CID 94066552
3-amino-N-(3,4-dihydro-2H-chromen-3-yl)pyrazine-2-carboxamide
CID 102556079
2-amino-5-nitro-N-[(2R,4R)-2-phenyloxan-4-yl]benzamide
CID 99829011
2-amino-N-(2-methyloxan-4-yl)-5-nitrobenzamide
CID 102977113
2-amino-N-(2-methylcyclopropyl)-5-nitrobenzamide
CID 62410185
3-bromo-N-(3,4-dihydro-2H-chromen-3-yl)-5-nitrobenzenesulfonamide
CID 86902082
N-(3,4-dihydro-2H-chromen-3-yl)-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 70739420
N-(3,4-dihydro-2H-chromen-3-yl)pyridine-3-carboxamide
CID 110751511
1-(3,4-dihydro-2H-chromen-3-yl)-3-propylurea
CID 46357538
N-cyclobutyl-2-iodo-5-nitrobenzamide
CID 62416139

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-5-nitrobenzamide?
The IUPAC name of 2-amino-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-5-nitrobenzamide (CID 99785349) is 2-amino-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-5-nitrobenzamide.
What is the SMILES notation for 2-amino-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-5-nitrobenzamide?
The canonical SMILES for 2-amino-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-5-nitrobenzamide is Nc1ccc([N+](=O)[O-])cc1C(=O)N[C@@H]1COc2ccccc2C1.
What is the InChIKey of 2-amino-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-5-nitrobenzamide?
The InChIKey is OJZOTMPIDKMCEF-NSHDSACASA-N. The full InChI is InChI=1S/C16H15N3O4/c17-14-6-5-12(19(21)22)8-13(14)16(20)18-11-7-10-3-1-2-4-15(10)23-9-11/h1-6,8,11H,7,9,17H2,(H,18,20)/t11-/m0/s1.
What are the key properties of 2-amino-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-5-nitrobenzamide?
2-amino-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-5-nitrobenzamide has a molecular weight of 313.31 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-5-nitrobenzamide is sourced from PubChem (CID 99785349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).