(7-methylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;nitromethane

C23H21NO4 — CID 160961559

IUPAC(7-methylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;nitromethane
SMILESC=C(C)C(=O)OC1(C)c2ccccc2-c2cccc3cccc1c23.C[N+](=O)[O-]
InChIInChI=1S/C22H18O2.CH3NO2/c1-14(2)21(23)24-22(3)18-12-5-4-10-16(18)17-11-6-8-15-9-7-13-19(22)20(15)17;1-2(3)4/h4-13H,1H2,2-3H3;1H3
InChIKeySXBOYWUVJYAOGO-UHFFFAOYSA-N
MW375.42 g/mol
LogP5.10
Rot. Bonds2

About (7-methylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;nitromethane

(7-methylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;nitromethane (PubChem CID 160961559) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is (7-methylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;nitromethane.

Molecular Properties

Compound Name(7-methylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;nitromethane
PubChem CID160961559
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Name(7-methylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;nitromethane
SMILESC=C(C)C(=O)OC1(C)c2ccccc2-c2cccc3cccc1c23.C[N+](=O)[O-]
InChIInChI=1S/C22H18O2.CH3NO2/c1-14(2)21(23)24-22(3)18-12-5-4-10-16(18)17-11-6-8-15-9-7-13-19(22)20(15)17;1-2(3)4/h4-13H,1H2,2-3H3;1H3
InChIKeySXBOYWUVJYAOGO-UHFFFAOYSA-N
XLogP5.10
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.42
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

[10-(acetyloxymethyl)-7-methylbenzo[a]phenalen-7-yl] 2-methylprop-2-enoate
CID 130411071
[(2E,3Z)-2,3-di(ethylidene)-1-methylphenalen-1-yl] 2-methylprop-2-enoate
CID 129105713
[(7S)-7-cyclopentylbenzo[a]phenalen-7-yl] 2-methylprop-2-enoate
CID 130411370
fluoranthen-1-yl 2-methylprop-2-enoate
CID 164546772
(9-ethenylfluoren-9-yl) 2-methylprop-2-enoate
CID 59476828
(9-tert-butylfluoren-9-yl) 2-methylprop-2-enoate
CID 59476848
(7-propan-2-ylbenzo[c]fluoren-7-yl) 2-methylprop-2-enoate
CID 59476831
(11-ethynylbenzo[b]fluoren-11-yl) 2-methylprop-2-enoate
CID 59476795
ethane;9-methoxy-9-methylfluorene
CID 91285741
(7-tert-butylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;ethane;[7-(4-hydroxybutyl)benzo[a]phenalen-7-yl] 2-methylprop-2-enoate;methanol;methoxymethane;methyl acetate;tetrakis((7-methylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate);(7-phenylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;(7-propan-2-ylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;[7-(4-sulfanylbutyl)benzo[a]phenalen-7-yl] 2-methylprop-2-enoate
CID 158894460
[9-(3-sulfanylpropyl)fluoren-9-yl] 2-methylprop-2-enoate
CID 59476823
(2,6-dinitrophenyl)methyl 2-methylprop-2-enoate
CID 88709491

Frequently Asked Questions

What is the IUPAC name of (7-methylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;nitromethane?
The IUPAC name of (7-methylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;nitromethane (CID 160961559) is (7-methylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;nitromethane.
What is the SMILES notation for (7-methylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;nitromethane?
The canonical SMILES for (7-methylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;nitromethane is C=C(C)C(=O)OC1(C)c2ccccc2-c2cccc3cccc1c23.C[N+](=O)[O-].
What is the InChIKey of (7-methylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;nitromethane?
The InChIKey is SXBOYWUVJYAOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O2.CH3NO2/c1-14(2)21(23)24-22(3)18-12-5-4-10-16(18)17-11-6-8-15-9-7-13-19(22)20(15)17;1-2(3)4/h4-13H,1H2,2-3H3;1H3.
What are the key properties of (7-methylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;nitromethane?
(7-methylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;nitromethane has a molecular weight of 375.42 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;nitromethane is sourced from PubChem (CID 160961559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).