1-(3-methyl-4-nitrophenyl)-3,4-dihydro-1H-isochromene

C16H15NO3 — CID 150686618

IUPAC1-(3-methyl-4-nitrophenyl)-3,4-dihydro-1H-isochromene
SMILESCc1cc(C2OCCc3ccccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H15NO3/c1-11-10-13(6-7-15(11)17(18)19)16-14-5-3-2-4-12(14)8-9-20-16/h2-7,10,16H,8-9H2,1H3
InChIKeyJIZMVQKSTJBKJW-UHFFFAOYSA-N
MW269.30 g/mol
LogP3.57
Rot. Bonds2

About 1-(3-methyl-4-nitrophenyl)-3,4-dihydro-1H-isochromene

1-(3-methyl-4-nitrophenyl)-3,4-dihydro-1H-isochromene (PubChem CID 150686618) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-(3-methyl-4-nitrophenyl)-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name1-(3-methyl-4-nitrophenyl)-3,4-dihydro-1H-isochromene
PubChem CID150686618
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name1-(3-methyl-4-nitrophenyl)-3,4-dihydro-1H-isochromene
SMILESCc1cc(C2OCCc3ccccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H15NO3/c1-11-10-13(6-7-15(11)17(18)19)16-14-5-3-2-4-12(14)8-9-20-16/h2-7,10,16H,8-9H2,1H3
InChIKeyJIZMVQKSTJBKJW-UHFFFAOYSA-N
XLogP3.57
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-ethyl-2-(4-nitrophenyl)-4H-3,1-benzoxazine
CID 3650338
1-Nitronaphthalene-5,6-oxide
CID 11954051
1-Nitro-4-(phenylmethoxymethyl)benzene
CID 11311081
trans-2-(4-Nitrophenyl)-3-phenyloxirane
CID 248990
2-(2-Nitrophenyl)-3-phenyloxirane
CID 12346443
2-(4-Nitrophenyl)-3-phenyloxirane
CID 98002
2-Methyl-2-(4-nitrophenyl)oxirane
CID 135634
4-(3,4-dihydro-1H-2-benzopyran-1-yl)aniline
CID 12943544
6-Nitroisochroman
CID 10631190
(2R,4aR,7R,8aR)-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol
CID 162651018
(2R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromene
CID 162673939
1,2-Epoxy-1-(4-nitrophenyl)pentane
CID 3081166

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-nitrophenyl)-3,4-dihydro-1H-isochromene?
The IUPAC name of 1-(3-methyl-4-nitrophenyl)-3,4-dihydro-1H-isochromene (CID 150686618) is 1-(3-methyl-4-nitrophenyl)-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 1-(3-methyl-4-nitrophenyl)-3,4-dihydro-1H-isochromene?
The canonical SMILES for 1-(3-methyl-4-nitrophenyl)-3,4-dihydro-1H-isochromene is Cc1cc(C2OCCc3ccccc32)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-methyl-4-nitrophenyl)-3,4-dihydro-1H-isochromene?
The InChIKey is JIZMVQKSTJBKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-11-10-13(6-7-15(11)17(18)19)16-14-5-3-2-4-12(14)8-9-20-16/h2-7,10,16H,8-9H2,1H3.
What are the key properties of 1-(3-methyl-4-nitrophenyl)-3,4-dihydro-1H-isochromene?
1-(3-methyl-4-nitrophenyl)-3,4-dihydro-1H-isochromene has a molecular weight of 269.30 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-nitrophenyl)-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 150686618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).