N-(4-hydroxy-3-nitrophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide

C16H14N2O5 — CID 167941963

IUPACN-(4-hydroxy-3-nitrophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESO=C(Nc1ccc(O)c([N+](=O)[O-])c1)C1OCCc2ccccc21
InChIInChI=1S/C16H14N2O5/c19-14-6-5-11(9-13(14)18(21)22)17-16(20)15-12-4-2-1-3-10(12)7-8-23-15/h1-6,9,15,19H,7-8H2,(H,17,20)
InChIKeySCAMRGWBNPSMGM-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.55
Rot. Bonds3

About N-(4-hydroxy-3-nitrophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide

N-(4-hydroxy-3-nitrophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide (PubChem CID 167941963) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is N-(4-hydroxy-3-nitrophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxy-3-nitrophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide
PubChem CID167941963
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC NameN-(4-hydroxy-3-nitrophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESO=C(Nc1ccc(O)c([N+](=O)[O-])c1)C1OCCc2ccccc21
InChIInChI=1S/C16H14N2O5/c19-14-6-5-11(9-13(14)18(21)22)17-16(20)15-12-4-2-1-3-10(12)7-8-23-15/h1-6,9,15,19H,7-8H2,(H,17,20)
InChIKeySCAMRGWBNPSMGM-UHFFFAOYSA-N
XLogP2.55
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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-phenyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 44718206
N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromene-1-carboxamide
CID 2990264
3-[4-(3,4-dihydro-1H-isochromene-1-carbonylamino)phenyl]propanoic acid
CID 119994982
N-[4-[(3-chloro-4-methylphenyl)carbamoyl]phenyl]-3,4-dihydro-1H-isochromene-1-carboxamide
CID 45131247
N-(5-bromo-6-chloro-3-pyridinyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 104624688
trans-(1R,2R)-2-cyclopropyl-N-(4-hydroxy-3-nitrophenyl)cyclopropane-1-carboxamide
CID 99718464
cis-(1R,2S)-2-cyclopropyl-N-(4-hydroxy-3-nitrophenyl)cyclopropane-1-carboxamide
CID 99718466
N-(1-anilino-2-methyl-1-oxopropan-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 75431245
N-(4-hydroxy-3-nitrophenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 69222909
N-(6-chloro-2-pyridinyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 115752894
N-(2-chloro-3-pyridinyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 103829352
N-(4-hydroxy-3-nitrophenyl)-2-[(2R)-oxan-2-yl]acetamide
CID 99718437

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-3-nitrophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide?
The IUPAC name of N-(4-hydroxy-3-nitrophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide (CID 167941963) is N-(4-hydroxy-3-nitrophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide.
What is the SMILES notation for N-(4-hydroxy-3-nitrophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide?
The canonical SMILES for N-(4-hydroxy-3-nitrophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide is O=C(Nc1ccc(O)c([N+](=O)[O-])c1)C1OCCc2ccccc21.
What is the InChIKey of N-(4-hydroxy-3-nitrophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide?
The InChIKey is SCAMRGWBNPSMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c19-14-6-5-11(9-13(14)18(21)22)17-16(20)15-12-4-2-1-3-10(12)7-8-23-15/h1-6,9,15,19H,7-8H2,(H,17,20).
What are the key properties of N-(4-hydroxy-3-nitrophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide?
N-(4-hydroxy-3-nitrophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide has a molecular weight of 314.30 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-3-nitrophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide is sourced from PubChem (CID 167941963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).